2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetonitrile

• ChemBase ID: 41574
• Molecular Formular: C4H5N5S
• Molecular Mass: 155.181
• Monoisotopic Mass: 155.02656619
• SMILES: n1c(n[nH]c1N)SCC#N
• Canonical SMILES: N#CCSc1n[nH]c(n1)N
• InChI: InChI=1S/C4H5N5S/c5-1-2-10-4-7-3(6)8-9-4/h2H2,(H3,6,7,8,9)
• InChIKey: PEAZUIGJTJHBCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
• IUPAC Traditional name: 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
• Synonyms: 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetonitrile; 2-[(5-Amino-1H-1,2,4-triazol-3-yl)sulfanyl]-acetonitrile

Database IDs

• CAS Number: 338751-47-6
• MDL Number: MFCD00138376
• PubChem SID: 162046337
• PubChem CID: 1872479

CALCULATED PROPERTIES

• Acid pKa: 10.82832
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.023642011
• LogD (pH = 7.4): -0.022340942
• Log P: -0.022164341
• Molar Refractivity: 41.0096 cm^3
• Polarizability: 14.089316 Å^3
• Polar Surface Area: 91.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 133 °C; 130-133°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%