2-(3-Methyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-4-yl)benzoic acid

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Basic information

CAS: 648917-55-9
Standard SMILES: Cc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1C(=O)O
InChIKey: ZPHXSBYJQJSFMK-UHFFFAOYSA-N
Molecular formula: C16H12N4O4
Average molar mass: 324.29 g/mol
Monoisotopic mass: 324.08585488

Names & identifiers

Preferred name: 2-(3-Methyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-4-yl)benzoic acid
IUPAC: 2-[3-methyl-5-(4-nitrophenyl)-1,2,4-triazol-4-yl]benzoic acid

Names & synonyms

648917-55-92-(3-Methyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-4-yl)benzoic acid2-[3-Methyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-4-yl]benzoic acidSCHEMBL4408431DTXSID60619394ZPHXSBYJQJSFMK-UHFFFAOYSA-N2-[3-methyl-5-(4-nitrophenyl)-[1,2,4]triazol-4-yl]benzoic acid

Database identifiers

CAS: 648917-55-9
PubChem CID: 21883871
DTXSID: DTXSID60619394

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 114 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 3
Heavy atoms: 24
Formal charge: 0
Complexity: 475

Related reactions

2 records

New reaction record

HRID 722208As reactantuspto-grants-2006_11

HRID 1146610As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

Compound notes

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