7-amino-1H-1,2,3-benzotriazole-4-carbonitrile

• ChemBase ID: 291644
• Molecular Formular: C7H5N5
• Molecular Mass: 159.1481
• Monoisotopic Mass: 159.05449519
• SMILES: N#Cc1c2nn[nH]c2c(N)cc1
• Canonical SMILES: N#Cc1ccc(c2c1nn[nH]2)N
• InChI: InChI=1S/C7H5N5/c8-3-4-1-2-5(9)7-6(4)10-12-11-7/h1-2H,9H2,(H,10,11,12)
• InChIKey: XSNPRRXEPMGITA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-1H-1,2,3-benzotriazole-4-carbonitrile
• IUPAC Traditional name: 7-amino-1H-1,2,3-benzotriazole-4-carbonitrile
• Synonyms: 7-Amino-1H-benzo[d][1,2,3]triazole-4-carbonitrile

Database IDs

• CAS Number: 211096-53-6
• MDL Number: MFCD20726358
• PubChem SID: 180677175
• PubChem CID: 18366539

CALCULATED PROPERTIES

• Acid pKa: 8.209568
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.32756776
• LogD (pH = 7.4): 0.26749927
• Log P: 0.3284524
• Molar Refractivity: 44.4801 cm^3
• Polarizability: 16.738539 Å^3
• Polar Surface Area: 91.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%