3-cyclobutyl-5-methyl-1H-1,2,4-triazole hydrochloride

• ChemBase ID: 241503
• Molecular Formular: C7H12ClN3
• Molecular Mass: 173.64328
• Monoisotopic Mass: 173.07197508
• SMILES: n1c(n[nH]c1C)C1CCC1.Cl
• Canonical SMILES: Cc1[nH]nc(n1)C1CCC1.Cl
• InChI: InChI=1S/C7H11N3.ClH/c1-5-8-7(10-9-5)6-3-2-4-6;/h6H,2-4H2,1H3,(H,8,9,10);1H
• InChIKey: NQEWUHRAFSGOQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclobutyl-5-methyl-1H-1,2,4-triazole hydrochloride
• IUPAC Traditional name: 3-cyclobutyl-5-methyl-1H-1,2,4-triazole hydrochloride
• Synonyms: 3-cyclobutyl-5-methyl-1H-1,2,4-triazole hydrochloride

Database IDs

• MDL Number: MFCD22421889
• PubChem SID: 164297413
• PubChem CID: 71756799

CALCULATED PROPERTIES

• Acid pKa: 12.228676
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4920415
• LogD (pH = 7.4): 1.4929904
• Log P: 1.4930089
• Molar Refractivity: 39.9848 cm^3
• Polarizability: 14.579216 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.26

Product Information

• Purity: 95%