3-chloro-5-[(3,5-difluorophenyl)methyl]-1H-1,2,4-triazole

• ChemBase ID: 124199
• Molecular Formular: C9H6ClF2N3
• Molecular Mass: 229.6138464
• Monoisotopic Mass: 229.02183133
• SMILES: n1c(n[nH]c1Cc1cc(cc(c1)F)F)Cl
• Canonical SMILES: Fc1cc(cc(c1)F)Cc1[nH]nc(n1)Cl
• InChI: InChI=1S/C9H6ClF2N3/c10-9-13-8(14-15-9)3-5-1-6(11)4-7(12)2-5/h1-2,4H,3H2,(H,13,14,15)
• InChIKey: DRIXAADMOUTEBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-[(3,5-difluorophenyl)methyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-chloro-5-[(3,5-difluorophenyl)methyl]-1H-1,2,4-triazole
• Synonyms: 3-chloro-5-(3,5-difluorobenzyl)-1H-1,2,4-triazole

Database IDs

• PubChem SID: 162218552
• PubChem CID: 49651990

CALCULATED PROPERTIES

• Acid pKa: 8.696418
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.741998
• LogD (pH = 7.4): 2.721395
• Log P: 2.742269
• Molar Refractivity: 54.0135 cm^3
• Polarizability: 19.17887 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true