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

• ChemBase ID: 248813
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: c1(ncnn1C)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1ncnn1C
• InChI: InChI=1S/C10H9N3O2/c1-13-9(11-6-12-13)7-2-4-8(5-3-7)10(14)15/h2-6H,1H3,(H,14,15)
• InChIKey: DQWAODQLNJKZFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17251889
• PubChem SID: 164304723
• PubChem CID: 59355024

CALCULATED PROPERTIES

• Acid pKa: 3.856709
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25448096
• LogD (pH = 7.4): -1.8404555
• Log P: 1.3969394
• Molar Refractivity: 76.4933 cm^3
• Polarizability: 20.624004 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C
• Hydrophobicity(logP): 1.165

Product Information

• Purity: 95%