bis(propan-2-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27728
• Molecular Formular: C8H15N3S
• Molecular Mass: 185.2898
• Monoisotopic Mass: 185.0986685
• SMILES: n1(c(nnc1S)C(C)C)C(C)C
• Canonical SMILES: CC(n1c(S)nnc1C(C)C)C
• InChI: InChI=1S/C8H15N3S/c1-5(2)7-9-10-8(12)11(7)6(3)4/h5-6H,1-4H3,(H,10,12)
• InChIKey: FJQNXXMGQSTKBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(propan-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: diisopropyl-1,2,4-triazole-3-thiol
• Synonyms: 4,5-Diisopropyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 667437-59-4
• MDL Number: MFCD03423414
• PubChem SID: 160991035
• PubChem CID: 3726306

CALCULATED PROPERTIES

• Acid pKa: 8.077828
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0340042
• LogD (pH = 7.4): 1.9560512
• Log P: 2.0354273
• Molar Refractivity: 54.4183 cm^3
• Polarizability: 20.219791 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false