3,5-dichloro-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole

• ChemBase ID: 124391
• Molecular Formular: C9H6Cl2FN3
• Molecular Mass: 246.0684432
• Monoisotopic Mass: 244.99228079
• SMILES: n1c(n(nc1Cl)Cc1ccc(F)cc1)Cl
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(nc1Cl)Cl
• InChI: InChI=1S/C9H6Cl2FN3/c10-8-13-9(11)15(14-8)5-6-1-3-7(12)4-2-6/h1-4H,5H2
• InChIKey: SPSDJCVQXUVUNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3,5-dichloro-1-[(4-fluorophenyl)methyl]-1,2,4-triazole
• Synonyms: 3,5-dichloro-1-(4-fluorobenzyl)-1H-1,2,4-triazole

Database IDs

• PubChem SID: 162218744
• PubChem CID: 5311611

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.404326
• LogD (pH = 7.4): 3.404326
• Log P: 3.404326
• Molar Refractivity: 69.489 cm^3
• Polarizability: 21.423561 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true