3-(1H-1,2,4-triazol-1-ylmethyl)benzoic acid

• ChemBase ID: 17267
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: c1(cc(ccc1)C(=O)O)Cn1cncn1
• Canonical SMILES: OC(=O)c1cccc(c1)Cn1cncn1
• InChI: InChI=1S/C10H9N3O2/c14-10(15)9-3-1-2-8(4-9)5-13-7-11-6-12-13/h1-4,6-7H,5H2,(H,14,15)
• InChIKey: XIJPFLBFQZEFKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,4-triazol-1-ylmethyl)benzoic acid
• IUPAC Traditional name: 3-(1,2,4-triazol-1-ylmethyl)benzoic acid
• Synonyms: 3-(1H-1,2,4-triazol-1-ylmethyl)benzoic acid; 3-[1,2,4]Triazol-1-ylmethyl-benzoic acid; 3-(1H-1,2,4-Triazol-1-ylmethyl)benzoic acid 97%

Database IDs

• CAS Number: 857284-23-2
• MDL Number: MFCD07186456
• PubChem SID: 160980574
• PubChem CID: 3159713

CALCULATED PROPERTIES

• Acid pKa: 4.0373573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3837126
• LogD (pH = 7.4): -2.044627
• Log P: 0.9938825
• Molar Refractivity: 66.0043 cm^3
• Polarizability: 19.971811 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208.5-210°C°C
• Hydrophobicity(logP): 0.958

Safety Information

• Storage Warning: Flammable; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%