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Showing metabocard for 4-Azido-7-phenylpyrazolo[1,5-a][1,3,5]triazine (HMDB0246373)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:23:54 UTC
Update Date2021-09-26 22:55:25 UTC
HMDB IDHMDB0246373
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Azido-7-phenylpyrazolo[1,5-a][1,3,5]triazine
Description4-Azido-7-phenylpyrazolo[1,5-a][1,3,5]triazine, also known as APPT, belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Based on a literature review very few articles have been published on 4-Azido-7-phenylpyrazolo[1,5-a][1,3,5]triazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-azido-7-phenylpyrazolo[1,5-a][1,3,5]triazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Azido-7-phenylpyrazolo[1,5-a][1,3,5]triazine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246373 (4-Azido-7-phenylpyrazolo[1,5-a][1,3,5]triazine)


  Mrv1652309112101242D          

 18 20  0  0  0  0            999 V2000
   -3.1034   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.1729    0.0000 N   0  5  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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  2  0  0  0  0
M  CHG  2  17   1  18  -1
M  END
Download

3D MOL for HMDB0246373 (4-Azido-7-phenylpyrazolo[1,5-a][1,3,5]triazine)

HMDB0246373
     RDKit          3D
4-Azido-7-phenylpyrazolo[1,5-a][1,3,5]triazine
 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.1883    3.4512    0.2772 N   0  0  0  0  0  2  0  0  0  0  0  0
   -3.3989    2.3538   -0.2476 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.7061    1.3565   -0.9108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245    0.0706   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091   -0.7907   -0.1452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995   -2.0097    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181   -2.3466    0.5135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370   -1.4582    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636   -1.5223    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235   -0.3152   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355    0.0870   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527   -0.7659    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898   -0.3838    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195    0.8712   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    1.7472   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    1.3421   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137    0.4504   -0.4315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252   -0.2393   -0.2327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8009   -2.7056    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131   -2.3912    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945   -1.7474    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6982   -1.0484    0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2604    1.2113   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4965    2.7312   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    2.0517   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 17  2  0
 17 18  1  0
 18  4  1  0
 18  8  1  0
 16 11  1  0
  6 19  1  0
  9 20  1  0
 12 21  1  0
 13 22  1  0
 14 23  1  0
 15 24  1  0
 16 25  1  0
M  CHG  2   1  -1   2   1
M  END
Download

3D SDF for HMDB0246373 (4-Azido-7-phenylpyrazolo[1,5-a][1,3,5]triazine)


  Mrv1652309112101242D          

 18 20  0  0  0  0            999 V2000
   -3.1034   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.1729    0.0000 N   0  5  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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  2  0  0  0  0
M  CHG  2  17   1  18  -1
M  END
> <DATABASE_ID>
HMDB0246373

> <DATABASE_NAME>
hmdb

> <SMILES>
[N-]=[N+]=NC1=NC=NC2=CC(=NN12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H7N7/c12-17-15-11-14-7-13-10-6-9(16-18(10)11)8-4-2-1-3-5-8/h1-7H

> <INCHI_KEY>
RUWSENLDRHPJHT-UHFFFAOYSA-N

> <FORMULA>
C11H7N7

> <MOLECULAR_WEIGHT>
237.226

> <EXACT_MASS>
237.076293253

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
23.388445894034625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-azido-7-phenylpyrazolo[1,5-a][1,3,5]triazine

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
3.1041482489999996

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.4827551258692049

> <JCHEM_POLAR_SURFACE_AREA>
72.50999999999999

> <JCHEM_REFRACTIVITY>
77.4728

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-azido-7-phenylpyrazolo[1,5-a][1,3,5]triazine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0246373 (4-Azido-7-phenylpyrazolo[1,5-a][1,3,5]triazine)

HMDB0246373
     RDKit          3D
4-Azido-7-phenylpyrazolo[1,5-a][1,3,5]triazine
 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.1883    3.4512    0.2772 N   0  0  0  0  0  2  0  0  0  0  0  0
   -3.3989    2.3538   -0.2476 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.7061    1.3565   -0.9108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245    0.0706   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091   -0.7907   -0.1452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995   -2.0097    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181   -2.3466    0.5135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370   -1.4582    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636   -1.5223    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235   -0.3152   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355    0.0870   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527   -0.7659    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898   -0.3838    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195    0.8712   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    1.7472   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    1.3421   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137    0.4504   -0.4315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252   -0.2393   -0.2327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8009   -2.7056    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131   -2.3912    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945   -1.7474    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6982   -1.0484    0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2604    1.2113   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4965    2.7312   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    2.0517   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 17  2  0
 17 18  1  0
 18  4  1  0
 18  8  1  0
 16 11  1  0
  6 19  1  0
  9 20  1  0
 12 21  1  0
 13 22  1  0
 14 23  1  0
 15 24  1  0
 16 25  1  0
M  CHG  2   1  -1   2   1
M  END
Download

PDB for HMDB0246373 (4-Azido-7-phenylpyrazolo[1,5-a][1,3,5]triazine)

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      -5.793  -1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.023   0.031   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.483   0.031   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.483  -2.637   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.023  -2.637   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       1.197  -2.073   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       3.864  -5.153   0.000  0.00  0.00           N+1
HETATM   18  N   UNK     0       5.198  -5.923   0.000  0.00  0.00           N-1
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    7                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    9   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END
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3D PDB for HMDB0246373 (4-Azido-7-phenylpyrazolo[1,5-a][1,3,5]triazine)

COMPND    HMDB0246373
HETATM    1  N1  UNL     1      -3.188   3.451   0.277  1.00  0.00           N1-
HETATM    2  N2  UNL     1      -3.399   2.354  -0.248  1.00  0.00           N1+
HETATM    3  N3  UNL     1      -3.706   1.357  -0.911  1.00  0.00           N  
HETATM    4  C1  UNL     1      -3.324   0.071  -0.414  1.00  0.00           C  
HETATM    5  N4  UNL     1      -4.309  -0.791  -0.145  1.00  0.00           N  
HETATM    6  C2  UNL     1      -4.000  -2.010   0.323  1.00  0.00           C  
HETATM    7  N5  UNL     1      -2.718  -2.347   0.513  1.00  0.00           N  
HETATM    8  C3  UNL     1      -1.737  -1.458   0.234  1.00  0.00           C  
HETATM    9  C4  UNL     1      -0.364  -1.522   0.328  1.00  0.00           C  
HETATM   10  C5  UNL     1       0.123  -0.315  -0.094  1.00  0.00           C  
HETATM   11  C6  UNL     1       1.535   0.087  -0.171  1.00  0.00           C  
HETATM   12  C7  UNL     1       2.553  -0.766   0.197  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.890  -0.384   0.124  1.00  0.00           C  
HETATM   14  C9  UNL     1       4.219   0.871  -0.324  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.214   1.747  -0.701  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.881   1.342  -0.619  1.00  0.00           C  
HETATM   17  N6  UNL     1      -0.914   0.450  -0.432  1.00  0.00           N  
HETATM   18  N7  UNL     1      -2.025  -0.239  -0.233  1.00  0.00           N  
HETATM   19  H1  UNL     1      -4.801  -2.706   0.540  1.00  0.00           H  
HETATM   20  H2  UNL     1       0.213  -2.391   0.680  1.00  0.00           H  
HETATM   21  H3  UNL     1       2.294  -1.747   0.548  1.00  0.00           H  
HETATM   22  H4  UNL     1       4.698  -1.048   0.412  1.00  0.00           H  
HETATM   23  H5  UNL     1       5.260   1.211  -0.397  1.00  0.00           H  
HETATM   24  H6  UNL     1       3.497   2.731  -1.051  1.00  0.00           H  
HETATM   25  H7  UNL     1       1.106   2.052  -0.922  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3
CONECT    3    4
CONECT    4    5    5   18
CONECT    5    6
CONECT    6    7    7   19
CONECT    7    8
CONECT    8    9    9   18
CONECT    9   10   20
CONECT   10   11   17   17
CONECT   11   12   12   16
CONECT   12   13   21
CONECT   13   14   14   22
CONECT   14   15   23
CONECT   15   16   16   24
CONECT   16   25
CONECT   17   18
END
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SMILES for HMDB0246373 (4-Azido-7-phenylpyrazolo[1,5-a][1,3,5]triazine)

[N-]=[N+]=NC1=NC=NC2=CC(=NN12)C1=CC=CC=C1
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INCHI for HMDB0246373 (4-Azido-7-phenylpyrazolo[1,5-a][1,3,5]triazine)

InChI=1S/C11H7N7/c12-17-15-11-14-7-13-10-6-9(16-18(10)11)8-4-2-1-3-5-8/h1-7H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
APPTHMDB
4-Azido-7-phenylpyrazolo-(1,5a)-1,3,5-triazineMeSH
Chemical FormulaC11H7N7
Average Molecular Weight237.226
Monoisotopic Molecular Weight237.076293253
IUPAC Name4-azido-7-phenylpyrazolo[1,5-a][1,3,5]triazine
Traditional Name4-azido-7-phenylpyrazolo[1,5-a][1,3,5]triazine
CAS Registry NumberNot Available
SMILES
[N-]=[N+]=NC1=NC=NC2=CC(=NN12)C1=CC=CC=C1
InChI Identifier
InChI=1S/C11H7N7/c12-17-15-11-14-7-13-10-6-9(16-18(10)11)8-4-2-1-3-5-8/h1-7H
InChI KeyRUWSENLDRHPJHT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassPyrazoles
Direct ParentPhenylpyrazoles
Alternative Parents
Substituents
  • Phenylpyrazole
  • Pyrazolo[1,5-a][1,3,5]triazine
  • Pyrazolotriazine
  • Amino-1,3,5-triazine
  • Monocyclic benzene moiety
  • Triazine
  • Benzenoid
  • 1,3,5-triazine
  • Heteroaromatic compound
  • Azo compound
  • Azo imide
  • Azacycle
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.47ALOGPS
logP3.1ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)1.48ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area72.51 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity77.47 m³·mol⁻¹ChemAxon
Polarizability23.39 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-179.27530932474
DeepCCS[M+Na]+154.18530932474
AllCCS[M+H]+152.532859911
AllCCS[M+H-H2O]+148.532859911
AllCCS[M+NH4]+156.332859911
AllCCS[M+Na]+157.432859911
AllCCS[M-H]-154.732859911
AllCCS[M+Na-2H]-154.132859911
AllCCS[M+HCOO]-153.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202217.0335 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.18 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2547.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid592.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid214.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid395.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid443.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid680.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid864.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)332.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1498.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid560.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1577.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid473.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid522.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate706.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA494.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water109.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Azido-7-phenylpyrazolo[1,5-a][1,3,5]triazine[N-]=[N+]=NC1=NC=NC2=CC(=NN12)C1=CC=CC=C13291.7Standard polar33892256
4-Azido-7-phenylpyrazolo[1,5-a][1,3,5]triazine[N-]=[N+]=NC1=NC=NC2=CC(=NN12)C1=CC=CC=C12402.7Standard non polar33892256
4-Azido-7-phenylpyrazolo[1,5-a][1,3,5]triazine[N-]=[N+]=NC1=NC=NC2=CC(=NN12)C1=CC=CC=C12247.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Azido-7-phenylpyrazolo[1,5-a][1,3,5]triazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9530000000-22460de363beb1070d5c2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Azido-7-phenylpyrazolo[1,5-a][1,3,5]triazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID110739
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound124311
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]