1H-1,2,4-triazole-5-carbonitrile

• ChemBase ID: 67596
• Molecular Formular: C3H2N4
• Molecular Mass: 94.07478
• Monoisotopic Mass: 94.02794608
• SMILES: n1[nH]c(nc1)C#N
• Canonical SMILES: c1nc([nH]n1)C#N
• InChI: InChI=1S/C3H2N4/c4-1-3-5-2-6-7-3/h2H,(H,5,6,7)
• InChIKey: GUQHFZFTGHNVDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,2,4-triazole-5-carbonitrile; 1H-1,2,4-triazole-3-carbonitrile; 4H-1,2,4-triazole-3-carbonitrile
• IUPAC Traditional name: 2H-1,2,4-triazole-3-carbonitrile; 1H-1,2,4-triazole-3-carbonitrile; 4H-1,2,4-triazole-3-carbonitrile
• Synonyms: 2H-1,2,4-Triazole-3-carbonitrile; 3-Cyano-1,2,4-triazole; 1H-1,2,4-Triazole-3-carbonitrile; s-Triazole-3-carbonitrile; 4H-1,2,4-triazole-3-carbonitrile

Database IDs

• CAS Number: 3641-10-9
• MDL Number: MFCD11505654; MFCD03428509
• PubChem SID: 162033331
• PubChem CID: 7023411

CALCULATED PROPERTIES

• Acid pKa: 6.0408564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.28226355
• LogD (pH = 7.4): -1.3603419
• Log P: -0.17544876
• Molar Refractivity: 24.1183 cm^3
• Polarizability: 8.179012 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-190°C; 188 - 190°C
• Hydrophobicity(logP): -1.446

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%

DETAILS

Toronto Research Chemicals - C982185

A cyano substituted triazole with inhibitory effects on cathepsin K used in a study of the electrophilicity and reactivity of diverse nitrile-containing compounds and its correlation to the mechanism-of-action.

REFERENCES

• Oballa, R.M. et al.: Bioorg. Med. Chem., 17, 998 (2007)