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

• ChemBase ID: 241626
• Molecular Formular: C9H7N5
• Molecular Mass: 185.18538
• Monoisotopic Mass: 185.07014525
• SMILES: n1c(nn(c1)c1ccc(C#N)cc1)N
• Canonical SMILES: N#Cc1ccc(cc1)n1cnc(n1)N
• InChI: InChI=1S/C9H7N5/c10-5-7-1-3-8(4-2-7)14-6-12-9(11)13-14/h1-4,6H,(H2,11,13)
• InChIKey: NLYLKDLZPSAKAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14594805
• PubChem SID: 164297536
• PubChem CID: 61176978

CALCULATED PROPERTIES

• Acid pKa: 15.215842
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0784035
• LogD (pH = 7.4): 1.0784997
• Log P: 1.078501
• Molar Refractivity: 53.9618 cm^3
• Polarizability: 19.484583 Å^3
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240°C
• Hydrophobicity(logP): 0.364

Product Information

• Purity: 95%