5-(chloromethyl)-1-phenyl-1H-1,2,4-triazole-3-carboxylic acid

• ChemBase ID: 51162
• Molecular Formular: C10H8ClN3O2
• Molecular Mass: 237.64242
• Monoisotopic Mass: 237.03050419
• SMILES: c1(nn(c(n1)CCl)c1ccccc1)C(=O)O
• Canonical SMILES: ClCc1nc(nn1c1ccccc1)C(=O)O
• InChI: InChI=1S/C10H8ClN3O2/c11-6-8-12-9(10(15)16)13-14(8)7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16)
• InChIKey: UYDVSJICHNMPSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-1-phenyl-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: 5-(chloromethyl)-1-phenyl-1,2,4-triazole-3-carboxylic acid
• Synonyms: 5-(Chloromethyl)-1-phenyl-1H-1,2,4-triazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD16090020
• PubChem SID: 162055925
• PubChem CID: 49757594

CALCULATED PROPERTIES

• Acid pKa: 2.7581196
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.30501834
• LogD (pH = 7.4): -1.1735846
• Log P: 2.380404
• Molar Refractivity: 59.7048 cm^3
• Polarizability: 22.59015 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%