N'-(1-benzyl-4-cyano-1H-1,2,3-triazol-5-yl)-N,N-dimethylmethanimidamide

• ChemBase ID: 76773
• Molecular Formular: C13H14N6
• Molecular Mass: 254.29046
• Monoisotopic Mass: 254.12799448
• SMILES: n1nc(c(n1Cc1ccccc1)/N=C/N(C)C)C#N
• Canonical SMILES: N#Cc1nnn(c1/N=C/N(C)C)Cc1ccccc1
• InChI: InChI=1S/C13H14N6/c1-18(2)10-15-13-12(8-14)16-17-19(13)9-11-6-4-3-5-7-11/h3-7,10H,9H2,1-2H3
• InChIKey: MZMCHUTUNVOTQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(1-benzyl-4-cyano-1H-1,2,3-triazol-5-yl)-N,N-dimethylmethanimidamide
• IUPAC Traditional name: N'-(3-benzyl-5-cyano-1,2,3-triazol-4-yl)-N,N-dimethylmethanimidamide
• Synonyms: N'-(1-Benzyl-4-cyano-1H-1,2,3-triazol-5-yl)-N,N-dimethylimidoformamide

Database IDs

• MDL Number: MFCD03410224
• PubChem SID: 162041676
• PubChem CID: 9555295

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.44822377
• LogD (pH = 7.4): 1.5759485
• Log P: 1.6822186
• Molar Refractivity: 85.3883 cm^3
• Polarizability: 26.835722 Å^3
• Polar Surface Area: 70.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant