3-(chloromethyl)-4-ethyl-5-methyl-4H-1,2,4-triazole

• ChemBase ID: 267453
• Molecular Formular: C6H10ClN3
• Molecular Mass: 159.6167
• Monoisotopic Mass: 159.05632502
• SMILES: n1(c(nnc1C)CCl)CC
• Canonical SMILES: ClCc1nnc(n1CC)C
• InChI: InChI=1S/C6H10ClN3/c1-3-10-5(2)8-9-6(10)4-7/h3-4H2,1-2H3
• InChIKey: PMCGOOOQEXADJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-4-ethyl-5-methyl-4H-1,2,4-triazole
• IUPAC Traditional name: 3-(chloromethyl)-4-ethyl-5-methyl-1,2,4-triazole
• Synonyms: 3-(chloromethyl)-4-ethyl-5-methyl-4H-1,2,4-triazole

Database IDs

• MDL Number: MFCD16622032
• PubChem SID: 164323363
• PubChem CID: 47003027

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.25777483
• LogD (pH = 7.4): 0.25827503
• Log P: 0.2582814
• Molar Refractivity: 42.5089 cm^3
• Polarizability: 15.344872 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.279

Product Information

• Purity: 95%