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

• ChemBase ID: 246020
• Molecular Formular: C6H9Cl2N3
• Molecular Mass: 194.06176
• Monoisotopic Mass: 193.01735266
• SMILES: n1c(n[nH]c1CCl)C1CC1.Cl
• Canonical SMILES: ClCc1[nH]nc(n1)C1CC1.Cl
• InChI: InChI=1S/C6H8ClN3.ClH/c7-3-5-8-6(10-9-5)4-1-2-4;/h4H,1-3H2,(H,8,9,10);1H
• InChIKey: LAHWRPBDPKWDNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144198
• PubChem SID: 164301930
• PubChem CID: 71757856

CALCULATED PROPERTIES

• Acid pKa: 11.258877
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6499093
• LogD (pH = 7.4): 1.6498913
• Log P: 1.6499501
• Molar Refractivity: 40.137 cm^3
• Polarizability: 14.703224 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 0.994

Product Information

• Purity: 95%