3-(1H-1,2,4-triazol-5-yl)benzonitrile

• ChemBase ID: 256271
• Molecular Formular: C9H6N4
• Molecular Mass: 170.17074
• Monoisotopic Mass: 170.05924621
• SMILES: n1c([nH]nc1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)c1ncn[nH]1
• InChI: InChI=1S/C9H6N4/c10-5-7-2-1-3-8(4-7)9-11-6-12-13-9/h1-4,6H,(H,11,12,13)
• InChIKey: OTTGRDYAQXLEFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,4-triazol-5-yl)benzonitrile
• IUPAC Traditional name: 3-(2H-1,2,4-triazol-3-yl)benzonitrile
• Synonyms: 3-(1H-1,2,4-triazol-5-yl)benzonitrile

Database IDs

• MDL Number: MFCD18917228
• PubChem SID: 164312181
• PubChem CID: 53532523

CALCULATED PROPERTIES

• Acid pKa: 8.267474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4709376
• LogD (pH = 7.4): 1.4179562
• Log P: 1.4717766
• Molar Refractivity: 59.7427 cm^3
• Polarizability: 18.349295 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.29

Product Information

• Purity: 95%