1H-1,2,3-benzotriazole-5-carbonitrile

• ChemBase ID: 294036
• Molecular Formular: C7H4N4
• Molecular Mass: 144.13346
• Monoisotopic Mass: 144.04359615
• SMILES: N#Cc1ccc2[nH]nnc2c1
• Canonical SMILES: N#Cc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C7H4N4/c8-4-5-1-2-6-7(3-5)10-11-9-6/h1-3H,(H,9,10,11)
• InChIKey: OEBMOZBCDOBXAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,2,3-benzotriazole-5-carbonitrile
• IUPAC Traditional name: 1H-1,2,3-benzotriazole-5-carbonitrile
• Synonyms: 1H-Benzo[d][1,2,3]triazole-5-carbonitrile; 1H-BENZOTRIAZOLE-5-CARBONITRILE; 1H-1,2,3-benzotriazole-5-carbonitrile

Database IDs

• CAS Number: 24611-70-9
• MDL Number: MFCD08669484
• PubChem SID: 180679567
• PubChem CID: 13739009

CALCULATED PROPERTIES

• Acid pKa: 8.333729
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1567558
• LogD (pH = 7.4): 1.1107603
• Log P: 1.1573783
• Molar Refractivity: 39.7797 cm^3
• Polarizability: 15.599973 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%