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

• ChemBase ID: 246893
• Molecular Formular: C7H11Cl2N3
• Molecular Mass: 208.08834
• Monoisotopic Mass: 207.03300273
• SMILES: n1(c(nnc1C)CCl)C1CC1.Cl
• Canonical SMILES: ClCc1nnc(n1C1CC1)C.Cl
• InChI: InChI=1S/C7H10ClN3.ClH/c1-5-9-10-7(4-8)11(5)6-2-3-6;/h6H,2-4H2,1H3;1H
• InChIKey: FYVXMNBEACDHHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164302803
• PubChem CID: 71758101

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.36656052
• LogD (pH = 7.4): 0.367032
• Log P: 0.367038
• Molar Refractivity: 44.9715 cm^3
• Polarizability: 16.460865 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.334

Product Information

• Purity: 95%