4-[(3-amino-1H-1,2,4-triazol-1-yl)methyl]benzonitrile

• ChemBase ID: 286476
• Molecular Formular: C10H9N5
• Molecular Mass: 199.21196
• Monoisotopic Mass: 199.08579531
• SMILES: n1c(nn(c1)Cc1ccc(C#N)cc1)N
• Canonical SMILES: N#Cc1ccc(cc1)Cn1cnc(n1)N
• InChI: InChI=1S/C10H9N5/c11-5-8-1-3-9(4-2-8)6-15-7-13-10(12)14-15/h1-4,7H,6H2,(H2,12,14)
• InChIKey: SPAROXQKHLQKCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12766716
• PubChem SID: 180672007
• PubChem CID: 60911729

CALCULATED PROPERTIES

• Acid pKa: 15.365425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1447964
• LogD (pH = 7.4): 1.1450129
• Log P: 1.1450156
• Molar Refractivity: 69.1161 cm^3
• Polarizability: 20.577215 Å^3
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.355

Product Information

• Purity: 95%