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

• ChemBase ID: 17266
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: c1(c(cccc1)C(=O)O)Cn1cncn1
• Canonical SMILES: OC(=O)c1ccccc1Cn1cncn1
• InChI: InChI=1S/C10H9N3O2/c14-10(15)9-4-2-1-3-8(9)5-13-7-11-6-12-13/h1-4,6-7H,5H2,(H,14,15)
• InChIKey: KPKNLIVZZRDKGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 876718-01-3
• MDL Number: MFCD07186455
• PubChem SID: 160980573
• PubChem CID: 3159712

CALCULATED PROPERTIES

• Acid pKa: 3.6641586
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.75302833
• LogD (pH = 7.4): -2.2292047
• Log P: 0.94448507
• Molar Refractivity: 66.0043 cm^3
• Polarizability: 19.97322 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 0.658

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%