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

• ChemBase ID: 256781
• Molecular Formular: C9H7N5
• Molecular Mass: 185.18538
• Monoisotopic Mass: 185.07014525
• SMILES: [nH]1c(nnc1N)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)c1nnc([nH]1)N
• InChI: InChI=1S/C9H7N5/c10-5-6-1-3-7(4-2-6)8-12-9(11)14-13-8/h1-4H,(H3,11,12,13,14)
• InChIKey: WIHAZVZBOZFDFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09811672
• PubChem SID: 164312691
• PubChem CID: 10487761

CALCULATED PROPERTIES

• Acid pKa: 10.44351
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.62854093
• LogD (pH = 7.4): 0.630143
• Log P: 0.6305146
• Molar Refractivity: 64.2259 cm^3
• Polarizability: 19.494642 Å^3
• Polar Surface Area: 91.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 0.752

Product Information

• Purity: 95%