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

• ChemBase ID: 285932
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: n1c(n[nH]c1c1ccc(C(=O)O)cc1)C1CC1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C12H11N3O2/c16-12(17)9-5-3-8(4-6-9)11-13-10(14-15-11)7-1-2-7/h3-7H,1-2H2,(H,16,17)(H,13,14,15)
• InChIKey: VWESYESHZREAFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)benzoic acid
• IUPAC Traditional name: 4-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)benzoic acid
• Synonyms: 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)benzoic acid

Database IDs

• MDL Number: MFCD17603902
• PubChem SID: 180671463
• PubChem CID: 62926021

CALCULATED PROPERTIES

• Acid pKa: 3.8600419
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.84007764
• LogD (pH = 7.4): -0.7773413
• Log P: 2.488212
• Molar Refractivity: 73.3009 cm^3
• Polarizability: 23.574968 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): 2.362

Product Information

• Purity: 95%