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

• ChemBase ID: 241009
• Molecular Formular: C4H7Cl2N3
• Molecular Mass: 168.02448
• Monoisotopic Mass: 167.0017026
• SMILES: n1(c(nnc1)CCl)C.Cl
• Canonical SMILES: Cn1cnnc1CCl.Cl
• InChI: InChI=1S/C4H6ClN3.ClH/c1-8-3-6-7-4(8)2-5;/h3H,2H2,1H3;1H
• InChIKey: HJBQTICLMSHPDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20483332
• PubChem SID: 164296919
• PubChem CID: 22381909

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.22171654
• LogD (pH = 7.4): -0.22159284
• Log P: -0.22159126
• Molar Refractivity: 33.3196 cm^3
• Polarizability: 11.777741 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): -0.519

Product Information

• Purity: 95%