5-(chloromethyl)-1-(2-methylpropyl)-1H-1,2,4-triazole hydrochloride

• ChemBase ID: 248145
• Molecular Formular: C7H13Cl2N3
• Molecular Mass: 210.10422
• Monoisotopic Mass: 209.04865279
• SMILES: n1(c(ncn1)CCl)CC(C)C.Cl
• Canonical SMILES: ClCc1ncnn1CC(C)C.Cl
• InChI: InChI=1S/C7H12ClN3.ClH/c1-6(2)4-11-7(3-8)9-5-10-11;/h5-6H,3-4H2,1-2H3;1H
• InChIKey: RKDQXGNOYHHFMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164304055
• PubChem CID: 71758398

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.6192974
• Log P: 1.619298
• Molar Refractivity: 57.0736 cm^3
• Polarizability: 17.23679 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.619253

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.276

Product Information

• Purity: 95%