Basic information
- CAS
500865-95-2- Standard SMILES
O=C(O)c1ncnn1-c1ccccc1- InChIKey
TXUMGEBWOCUGIS-UHFFFAOYSA-N- Molecular formula
- C9H7N3O2
- Average molar mass
- 189.17 g/mol
- Monoisotopic mass
- 189.05382648
Names & identifiers
- Preferred name
- 1-phenyl-1H-1,2,4-triazole-5-carboxylic acid
- IUPAC
- 2-phenyl-1,2,4-triazole-3-carboxylic acid
- English name
- 1-phenyl-1H-1,2,4-triazole-5-carboxylic acid
- Molecular formula
- C9H7N3O2
- Molecular weight
- 189.17
Names & synonyms
1-phenyl-1H-1,2,4-triazole-5-carboxylic acid500865-95-22-phenyl-1,2,4-triazole-3-carboxylic acidNSC609754SCHEMBL25778528DTXSID20326693NSC-609754DB-0711021H-1,2,4-Triazole-5-carboxylic acid, 1-phenyl-
Database identifiers
- CAS
500865-95-2- PubChem CID
- 355649
- DTXSID
DTXSID20326693
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 68 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 216
Physicochemical properties
- Boiling point
- 439 · 439.0±28.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- 2.91 · 2.91±0.50(Predicted)
Chemistry & industry
Suppliers1 total
上海摩拉化学科技[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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