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

• ChemBase ID: 268846
• Molecular Formular: C7H11Cl2N3
• Molecular Mass: 208.08834
• Monoisotopic Mass: 207.03300273
• SMILES: n1(c(nnc1CCl)C1CC1)C.Cl
• Canonical SMILES: ClCc1nnc(n1C)C1CC1.Cl
• InChI: InChI=1S/C7H10ClN3.ClH/c1-11-6(4-8)9-10-7(11)5-2-3-5;/h5H,2-4H2,1H3;1H
• InChIKey: DEUOKWTVVPIMBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16817444
• PubChem SID: 164324756
• PubChem CID: 50988486

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6809626
• LogD (pH = 7.4): 0.68126583
• Log P: 0.6812697
• Molar Refractivity: 45.1595 cm^3
• Polarizability: 16.460419 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.194

Product Information

• Purity: 95%