3,5-dimethyl-1-(prop-2-yn-1-yl)-1H-1,2,4-triazole hydrochloride

• ChemBase ID: 273504
• Molecular Formular: C7H10ClN3
• Molecular Mass: 171.6274
• Monoisotopic Mass: 171.05632502
• SMILES: n1c(n(nc1C)CC#C)C.Cl
• Canonical SMILES: Cc1nc(nn1CC#C)C.Cl
• InChI: InChI=1S/C7H9N3.ClH/c1-4-5-10-7(3)8-6(2)9-10;/h1H,5H2,2-3H3;1H
• InChIKey: IIWPYLPPVDMWNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18785495
• PubChem SID: 164329414
• PubChem CID: 54592860

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.63460994
• LogD (pH = 7.4): 0.6353422
• Log P: 0.6353515
• Molar Refractivity: 50.7808 cm^3
• Polarizability: 14.209114 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): -0.105

Product Information

• Purity: 95%