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

• ChemBase ID: 239355
• Molecular Formular: C6H11Cl2N3
• Molecular Mass: 196.07764
• Monoisotopic Mass: 195.03300273
• SMILES: n1(c(nnc1C)CCl)CC.Cl
• Canonical SMILES: ClCc1nnc(n1CC)C.Cl
• InChI: InChI=1S/C6H10ClN3.ClH/c1-3-10-5(2)8-9-6(10)4-7;/h3-4H2,1-2H3;1H
• InChIKey: ITVRQYNFDDAJBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22378726
• PubChem SID: 164295265
• PubChem CID: 71756395

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

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 0.279

Product Information

• Purity: 95%