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

• ChemBase ID: 248681
• Molecular Formular: C7H11N3S
• Molecular Mass: 169.24734
• Monoisotopic Mass: 169.06736837
• SMILES: n1(c(nnc1S)C1CCC1)C
• Canonical SMILES: Sc1nnc(n1C)C1CCC1
• InChI: InChI=1S/C7H11N3S/c1-10-6(5-3-2-4-5)8-9-7(10)11/h5H,2-4H2,1H3,(H,9,11)
• InChIKey: RFNJXCLJSCQYJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03423496
• PubChem SID: 164304591
• PubChem CID: 45158225

CALCULATED PROPERTIES

• Acid pKa: 7.8582225
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2407429
• LogD (pH = 7.4): 1.1187732
• Log P: 1.242887
• Molar Refractivity: 48.0497 cm^3
• Polarizability: 17.659372 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.166

Product Information

• Purity: 95%