3-(chloromethyl)-4-(propan-2-yl)-4H-1,2,4-triazole

• ChemBase ID: 309900
• Molecular Formular: C6H10ClN3
• Molecular Mass: 159.6167
• Monoisotopic Mass: 159.05632502
• SMILES: n1(c(nnc1)CCl)C(C)C
• Canonical SMILES: ClCc1nncn1C(C)C
• InChI: InChI=1S/C6H10ClN3/c1-5(2)10-4-8-9-6(10)3-7/h4-5H,3H2,1-2H3
• InChIKey: MPJNMHVRTKYORG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-4-(propan-2-yl)-4H-1,2,4-triazole
• IUPAC Traditional name: 3-(chloromethyl)-4-isopropyl-1,2,4-triazole
• Synonyms: 3-(chloromethyl)-4-isopropyl-4H-1,2,4-triazole

Database IDs

• MDL Number: MFCD22192574

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5516792
• LogD (pH = 7.4): 0.5517903
• Log P: 0.5517917
• Molar Refractivity: 42.487 cm^3
• Polarizability: 15.417859 Å^3
• Polar Surface Area: 30.71 Å^2