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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:46:42 UTC

Update Date

2021-09-26 23:00:59 UTC

HMDB ID

HMDB0249865

Secondary Accession Numbers

None

Metabolite Identification

Common Name

9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine

Description

9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine, also known as CGS 15943A, belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups. Based on a literature review a significant number of articles have been published on 9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 9-chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0249865
     RDKit          3D
9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine
 28 31  0  0  0  0  0  0  0  0999 V2000
   -0.8649   -3.2297   -1.5849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1776   -1.9611   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4455   -1.5283   -0.8905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698   -0.3423   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1051    0.0565   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3983    1.2818    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3928    2.1197    0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7270    3.6817    1.4820 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975    1.6814    0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548    0.4667    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353    0.0574   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    0.6485    0.3568 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169   -0.1883    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693    0.0199    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559    1.1280    0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1110    0.9093    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158   -0.3241    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357   -0.7982   -0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273   -1.2625   -0.5180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885   -1.1445   -0.5532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677   -3.6429   -2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -3.7973   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121   -0.5709   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4141    1.6315    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3214    2.3558    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    2.0159    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137    1.5622    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2885   -0.8258    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 19  2  0
 19 20  1  0
 20  2  1  0
 10  4  1  0
 20 11  1  0
 18 14  1  0
  1 21  1  0
  1 22  1  0
  5 23  1  0
  6 24  1  0
  9 25  1  0
 15 26  1  0
 16 27  1  0
 17 28  1  0
M  END


  Mrv1652309112108472D          

 20 23  0  0  0  0            999 V2000
    5.2231    2.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6577    1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613    1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219    2.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -0.0406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -0.2372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    1.0941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547    1.8150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -0.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429   -1.6655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249865

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC2=C(C=C(Cl)C=C2)C2=NC(=NN12)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)

> <INCHI_KEY>
MSJODEOZODDVGW-UHFFFAOYSA-N

> <FORMULA>
C13H8ClN5O

> <MOLECULAR_WEIGHT>
285.69

> <EXACT_MASS>
285.0417376

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
28.359356674397517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.372178203333333

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.8960951179837727

> <JCHEM_POLAR_SURFACE_AREA>
82.24

> <JCHEM_REFRACTIVITY>
95.80639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249865
     RDKit          3D
9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine
 28 31  0  0  0  0  0  0  0  0999 V2000
   -0.8649   -3.2297   -1.5849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1776   -1.9611   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4455   -1.5283   -0.8905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698   -0.3423   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1051    0.0565   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3983    1.2818    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3928    2.1197    0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7270    3.6817    1.4820 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975    1.6814    0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548    0.4667    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353    0.0574   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    0.6485    0.3568 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169   -0.1883    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693    0.0199    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559    1.1280    0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1110    0.9093    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158   -0.3241    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357   -0.7982   -0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273   -1.2625   -0.5180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885   -1.1445   -0.5532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677   -3.6429   -2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -3.7973   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121   -0.5709   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4141    1.6315    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3214    2.3558    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    2.0159    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137    1.5622    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2885   -0.8258    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 19  2  0
 19 20  1  0
 20  2  1  0
 10  4  1  0
 20 11  1  0
 18 14  1  0
  1 21  1  0
  1 22  1  0
  5 23  1  0
  6 24  1  0
  9 25  1  0
 15 26  1  0
 16 27  1  0
 17 28  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       9.750   4.174   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.561   2.865   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.567   1.689   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.141   2.271   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.254   3.807   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.832   1.460   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       6.719  -0.076   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       5.223  -0.443   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.412   0.866   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.406   2.042   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.873   0.818   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.145  -0.539   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.606  -0.587   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.206   0.722   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.522   2.079   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.062   2.127   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0      -0.289   3.388   0.000  0.00  0.00          Cl+0
HETATM   18  N   UNK     0       2.956  -1.848   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.495  -1.800   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       5.307  -3.109   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   19                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    6                                                       
CONECT   11    9   12   16                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15                                                            
CONECT   18   12   19                                                       
CONECT   19   18    8   20                                                  
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   46    0
END

COMPND    HMDB0249865
HETATM    1  N1  UNL     1      -0.865  -3.230  -1.585  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.178  -1.961  -1.007  1.00  0.00           C  
HETATM    3  N2  UNL     1      -2.445  -1.528  -0.891  1.00  0.00           N  
HETATM    4  C2  UNL     1      -2.770  -0.342  -0.353  1.00  0.00           C  
HETATM    5  C3  UNL     1      -4.105   0.057  -0.257  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.398   1.282   0.302  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.393   2.120   0.767  1.00  0.00           C  
HETATM    8 CL1  UNL     1      -3.727   3.682   1.482  1.00  0.00          CL  
HETATM    9  C6  UNL     1      -2.097   1.681   0.650  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.755   0.467   0.100  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.435   0.057  -0.002  1.00  0.00           C  
HETATM   12  N3  UNL     1       0.722   0.649   0.357  1.00  0.00           N  
HETATM   13  C9  UNL     1       1.717  -0.188   0.030  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.169   0.020   0.229  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.756   1.128   0.793  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.111   0.909   0.783  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.316  -0.324   0.215  1.00  0.00           C  
HETATM   18  O1  UNL     1       4.136  -0.798  -0.091  1.00  0.00           O  
HETATM   19  N4  UNL     1       1.127  -1.263  -0.518  1.00  0.00           N  
HETATM   20  N5  UNL     1      -0.189  -1.144  -0.553  1.00  0.00           N  
HETATM   21  H1  UNL     1      -1.468  -3.643  -2.343  1.00  0.00           H  
HETATM   22  H2  UNL     1      -0.039  -3.797  -1.289  1.00  0.00           H  
HETATM   23  H3  UNL     1      -4.912  -0.571  -0.609  1.00  0.00           H  
HETATM   24  H4  UNL     1      -5.414   1.632   0.397  1.00  0.00           H  
HETATM   25  H5  UNL     1      -1.321   2.356   1.022  1.00  0.00           H  
HETATM   26  H6  UNL     1       3.256   2.016   1.178  1.00  0.00           H  
HETATM   27  H7  UNL     1       5.914   1.562   1.147  1.00  0.00           H  
HETATM   28  H8  UNL     1       6.288  -0.826   0.045  1.00  0.00           H  
CONECT    1    2   21   22
CONECT    2    3    3   20
CONECT    3    4
CONECT    4    5    5   10
CONECT    5    6   23
CONECT    6    7    7   24
CONECT    7    8    9
CONECT    9   10   10   25
CONECT   10   11
CONECT   11   12   12   20
CONECT   12   13
CONECT   13   14   19   19
CONECT   14   15   15   18
CONECT   15   16   26
CONECT   16   17   17   27
CONECT   17   18   28
CONECT   19   20
END

HMDB0249865
     RDKit          3D
9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine
 28 31  0  0  0  0  0  0  0  0999 V2000
   -0.8649   -3.2297   -1.5849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1776   -1.9611   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4455   -1.5283   -0.8905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698   -0.3423   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1051    0.0565   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3983    1.2818    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3928    2.1197    0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7270    3.6817    1.4820 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975    1.6814    0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548    0.4667    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353    0.0574   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    0.6485    0.3568 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169   -0.1883    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693    0.0199    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559    1.1280    0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1110    0.9093    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158   -0.3241    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357   -0.7982   -0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273   -1.2625   -0.5180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885   -1.1445   -0.5532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677   -3.6429   -2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -3.7973   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121   -0.5709   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4141    1.6315    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3214    2.3558    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    2.0159    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137    1.5622    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2885   -0.8258    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 19  2  0
 19 20  1  0
 20  2  1  0
 10  4  1  0
 20 11  1  0
 18 14  1  0
  1 21  1  0
  1 22  1  0
  5 23  1  0
  6 24  1  0
  9 25  1  0
 15 26  1  0
 16 27  1  0
 17 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CGS 15943a	ChEBI
CGS-15943	ChEBI
CGS15943	ChEBI
9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine	ChEBI

Chemical Formula

C₁₃H₈ClN₅O

Average Molecular Weight

285.69

Monoisotopic Molecular Weight

285.0417376

IUPAC Name

9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

Traditional Name

9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

CAS Registry Number

Not Available

SMILES

NC1=NC2=C(C=C(Cl)C=C2)C2=NC(=NN12)C1=CC=CO1

InChI Identifier

InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)

InChI Key

MSJODEOZODDVGW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolinamines

Alternative Parents

Substituents

Quinazolinamine
Triazolopyrimidine
Aryl chloride
Aryl halide
Pyrimidine
Benzenoid
Azole
Furan
Heteroaromatic compound
1,2,4-triazole
Triazole
Oxacycle
Azacycle
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.08	ALOGPS
logP	3.37	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	0.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.24 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	95.81 m³·mol⁻¹	ChemAxon
Polarizability	28.36 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	194.592	30932474
DeepCCS	[M+Na]+	169.809	30932474
AllCCS	[M+H]+	161.8	32859911
AllCCS	[M+H-H2O]+	158.1	32859911
AllCCS	[M+NH4]+	165.1	32859911
AllCCS	[M+Na]+	166.1	32859911
AllCCS	[M-H]-	162.0	32859911
AllCCS	[M+Na-2H]-	161.0	32859911
AllCCS	[M+HCOO]-	160.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.1468 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.22 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1697.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	326.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	125.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	199.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	124.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	402.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	622.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	141.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	869.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	375.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1173.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	290.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	368.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	396.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	232.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	76.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine	NC1=NC2=C(C=C(Cl)C=C2)C2=NC(=NN12)C1=CC=CO1	3438.5	Standard polar	33892256
9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine	NC1=NC2=C(C=C(Cl)C=C2)C2=NC(=NN12)C1=CC=CO1	2695.1	Standard non polar	33892256
9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine	NC1=NC2=C(C=C(Cl)C=C2)C2=NC(=NN12)C1=CC=CO1	2935.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine,1TMS,isomer #1	C[Si](C)(C)NC1=NC2=CC=C(Cl)C=C2C2=NC(C3=CC=CO3)=NN12	2840.2	Semi standard non polar	33892256
9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine,1TMS,isomer #1	C[Si](C)(C)NC1=NC2=CC=C(Cl)C=C2C2=NC(C3=CC=CO3)=NN12	2728.0	Standard non polar	33892256
9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine,1TMS,isomer #1	C[Si](C)(C)NC1=NC2=CC=C(Cl)C=C2C2=NC(C3=CC=CO3)=NN12	4154.5	Standard polar	33892256
9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine,2TMS,isomer #1	C[Si](C)(C)N(C1=NC2=CC=C(Cl)C=C2C2=NC(C3=CC=CO3)=NN12)[Si](C)(C)C	2780.0	Semi standard non polar	33892256
9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine,2TMS,isomer #1	C[Si](C)(C)N(C1=NC2=CC=C(Cl)C=C2C2=NC(C3=CC=CO3)=NN12)[Si](C)(C)C	2829.3	Standard non polar	33892256
9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine,2TMS,isomer #1	C[Si](C)(C)N(C1=NC2=CC=C(Cl)C=C2C2=NC(C3=CC=CO3)=NN12)[Si](C)(C)C	3656.2	Standard polar	33892256
9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=CC=C(Cl)C=C2C2=NC(C3=CC=CO3)=NN12	2995.6	Semi standard non polar	33892256
9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=CC=C(Cl)C=C2C2=NC(C3=CC=CO3)=NN12	2894.9	Standard non polar	33892256
9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=CC=C(Cl)C=C2C2=NC(C3=CC=CO3)=NN12	4112.0	Standard polar	33892256
9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC2=CC=C(Cl)C=C2C2=NC(C3=CC=CO3)=NN12)[Si](C)(C)C(C)(C)C	3078.1	Semi standard non polar	33892256
9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC2=CC=C(Cl)C=C2C2=NC(C3=CC=CO3)=NN12)[Si](C)(C)C(C)(C)C	3178.7	Standard non polar	33892256
9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC2=CC=C(Cl)C=C2C2=NC(C3=CC=CO3)=NN12)[Si](C)(C)C(C)(C)C	3631.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-2090000000-6a217d422bad494802cd	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine 35V, Negative-QTOF	splash10-001i-0190000000-0a2d73866c1890e2dd6f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine 35V, Positive-QTOF	splash10-000i-0390000000-483f06a0af10080f6b21	2021-09-20	HMDB team, MONA	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2589

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

CGS-15943

METLIN ID

Not Available

PubChem Compound

2690

PDB ID

Not Available

ChEBI ID

131351

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine (HMDB0249865)

MOL for HMDB0249865 (9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine)

3D MOL for HMDB0249865 (9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine)

3D SDF for HMDB0249865 (9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine)

3D-SDF for HMDB0249865 (9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine)

PDB for HMDB0249865 (9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine)

3D PDB for HMDB0249865 (9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine)

SMILES for HMDB0249865 (9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine)

INCHI for HMDB0249865 (9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine)

Structure for HMDB0249865 (9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine)

3D Structure for HMDB0249865 (9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra