diphenyl-1H-1,2,4-triazole-3-carboxylic acid
Basic information
- CAS
24058-92-2- Standard SMILES
O=C(O)c1nc(-c2ccccc2)n(-c2ccccc2)n1- InChIKey
RBJKFWPNGGRTOV-UHFFFAOYSA-N- Molecular formula
- C15H11N3O2
- Average molar mass
- 265.27 g/mol
- Monoisotopic mass
- 265.0851266
Names & identifiers
- Preferred name
- diphenyl-1H-1,2,4-triazole-3-carboxylic acid
- IUPAC
- 1,5-diphenyl-1,2,4-triazole-3-carboxylic acid
- English name
- 1,5-DIPHENYL-1H-[1,2,4]TRIAZOLE-3-CARBOXYLIC ACID
- Molecular formula
- C15H11N3O2
- Molecular weight
- 265.27
Names & synonyms
diphenyl-1H-1,2,4-triazole-3-carboxylic acidRefChem:588875830-032-824058-92-21,5-diphenyl-1H-1,2,4-triazole-3-carboxylic acid1,5-Diphenyl-1H-[1,2,4]triazole-3-carboxylic acid1,5-diphenyl-1,2,4-triazole-3-carboxylic acidMFCD026799891H-1,2,4-Triazole-3-carboxylicacid, 1,5-diphenyl-AI-031/31967053MLS000394220SCHEMBL3626990
Show more names
Diphenyl-1,2,4-triazole-3-carboxylic acid1.5-Diphenyl-1.2.4-triazol-3-carbonsaeure1H-1,2,4-Triazole-3-carboxylic acid, 1,5-diphenyl-
CHEMBL1382284DTXSID30352807HMS2562J05ZAA05892CCG-44766AKOS001055747DA-30175SMR000248614
Database identifiers
- CAS
24058-92-2- PubChem CID
- 735580
- DTXSID
DTXSID30352807- ChEMBL
CHEMBL1382284- EC Number
- 830-032-8
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 68 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 338
Physicochemical properties
- Boiling point
- 525.7 · 525.7±33.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- 3.3 · 3.30±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H302-H335-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H302-H335-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
Uses1,5-Diphenyl-1H-[1,2,4]triazole-3-carboxylic acid is used in the preparation of heterocyclic inhibitors of P2X3 useful for treating pain, genito-urinary, gastrointestinal, and respiratory disorders
Suppliers
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Related reactions
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Compound notes
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