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

• ChemBase ID: 51791
• Molecular Formular: C10H7ClFN3O2
• Molecular Mass: 255.6328832
• Monoisotopic Mass: 255.02108238
• SMILES: c1(nn(c(n1)CCl)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: ClCc1nc(nn1c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C10H7ClFN3O2/c11-5-8-13-9(10(16)17)14-15(8)7-3-1-6(12)2-4-7/h1-4H,5H2,(H,16,17)
• InChIKey: AIRRVKYQMITZJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16710302
• PubChem SID: 162056554
• PubChem CID: 49757593

CALCULATED PROPERTIES

• Acid pKa: 2.7581193
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15804783
• LogD (pH = 7.4): -1.0266138
• Log P: 2.5273747
• Molar Refractivity: 59.9212 cm^3
• Polarizability: 22.372517 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%