1-(2-chloroethyl)-3,5-dimethyl-1H-1,2,4-triazole hydrochloride

• ChemBase ID: 285117
• Molecular Formular: C6H11Cl2N3
• Molecular Mass: 196.07764
• Monoisotopic Mass: 195.03300273
• SMILES: n1c(n(nc1C)CCCl)C.Cl
• Canonical SMILES: Cc1nc(nn1CCCl)C.Cl
• InChI: InChI=1S/C6H10ClN3.ClH/c1-5-8-6(2)10(9-5)4-3-7;/h3-4H2,1-2H3;1H
• InChIKey: WAVYJTMHQCRXGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22056462
• PubChem SID: 180670648
• PubChem CID: 73994661

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0799111
• LogD (pH = 7.4): 1.0808321
• Log P: 1.0808439
• Molar Refractivity: 52.5439 cm^3
• Polarizability: 15.260598 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 0.387

Product Information

• Purity: 95%