2-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)acetonitrile

• ChemBase ID: 101556
• Molecular Formular: C5H6N4S
• Molecular Mass: 154.19294
• Monoisotopic Mass: 154.03131721
• SMILES: n1(c(nnc1CC#N)S)C
• Canonical SMILES: Cn1c(CC#N)nnc1S
• InChI: InChI=1S/C5H6N4S/c1-9-4(2-3-6)7-8-5(9)10/h2H2,1H3,(H,8,10)
• InChIKey: HZCRMZYIXZYCGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)acetonitrile
• IUPAC Traditional name: 2-(4-methyl-5-sulfanyl-1,2,4-triazol-3-yl)acetonitrile
• Synonyms: 2-(5-mercapto-4-methyl-4H-1,2,4-triazol-3-yl)acetonitrile

Database IDs

• CAS Number: 59682-60-9
• MDL Number: MFCD00118996
• PubChem SID: 162087167
• PubChem CID: 727888

CALCULATED PROPERTIES

• Acid pKa: 7.1265783
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.041096173
• LogD (pH = 7.4): -0.460694
• Log P: -0.031300575
• Molar Refractivity: 41.3729 cm^3
• Polarizability: 14.668796 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%