5-amino-1-benzyl-1H-1,2,3-triazole-4-carbonitrile

• ChemBase ID: 76672
• Molecular Formular: C10H9N5
• Molecular Mass: 199.21196
• Monoisotopic Mass: 199.08579531
• SMILES: n1nc(c(n1Cc1ccccc1)N)C#N
• Canonical SMILES: N#Cc1nnn(c1N)Cc1ccccc1
• InChI: InChI=1S/C10H9N5/c11-6-9-10(12)15(14-13-9)7-8-4-2-1-3-5-8/h1-5H,7,12H2
• InChIKey: XWQIUVCDURLODQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-benzyl-1H-1,2,3-triazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-benzyl-1,2,3-triazole-4-carbonitrile
• Synonyms: 5-Amino-1-benzyl-1H-1,2,3-triazol-4-yl cyanide; 5-Amino-1-benzyl-1H-1,2,3-triazole-4-carbonitrile

Database IDs

• MDL Number: MFCD02752908
• PubChem SID: 162041576
• PubChem CID: 329859

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2470126
• LogD (pH = 7.4): 1.2470146
• Log P: 1.2470148
• Molar Refractivity: 67.2343 cm^3
• Polarizability: 20.59718 Å^3
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant