5-cyclopropyl-1-phenyl-1H-1,2,4-triazole-3-carboxylic acid

• ChemBase ID: 268273
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: c1(nc(n(n1)c1ccccc1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c(n1)C1CC1)c1ccccc1
• InChI: InChI=1S/C12H11N3O2/c16-12(17)10-13-11(8-6-7-8)15(14-10)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,16,17)
• InChIKey: OKHTXDLPXCPMNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1-phenyl-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: 5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxylic acid
• Synonyms: 5-cyclopropyl-1-phenyl-1H-1,2,4-triazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD12106556
• PubChem SID: 164324183
• PubChem CID: 43652522

CALCULATED PROPERTIES

• Acid pKa: 2.7707977
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15910676
• LogD (pH = 7.4): -1.0348243
• Log P: 2.5184205
• Molar Refractivity: 62.3508 cm^3
• Polarizability: 23.593122 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.117

Product Information

• Purity: 95%