3-(chloromethyl)-4-ethyl-4H-1,2,4-triazole

• ChemBase ID: 309944
• Molecular Formular: C5H8ClN3
• Molecular Mass: 145.59012
• Monoisotopic Mass: 145.04067495
• SMILES: n1(c(nnc1)CCl)CC
• Canonical SMILES: ClCc1nncn1CC
• InChI: InChI=1S/C5H8ClN3/c1-2-9-4-7-8-5(9)3-6/h4H,2-3H2,1H3
• InChIKey: ROUSMMRGVDTMNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22192575

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.13509797
• LogD (pH = 7.4): 0.1352152
• Log P: 0.1352167
• Molar Refractivity: 38.0682 cm^3
• Polarizability: 13.594982 Å^3
• Polar Surface Area: 30.71 Å^2