5-chloro-2-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase ID: 806491
• Molecular Formular: C8H6ClN5O
• Molecular Mass: 223.61914
• Monoisotopic Mass: 223.02608752
• SMILES: c1(c(ccc(c1)Cl)n1nnnc1)C(=O)N
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N)n1cnnn1
• InChI: InChI=1S/C8H6ClN5O/c9-5-1-2-7(6(3-5)8(10)15)14-4-11-12-13-14/h1-4H,(H2,10,15)
• InChIKey: WJUPNUGNUUOSQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC Traditional name: 5-chloro-2-(1,2,3,4-tetrazol-1-yl)benzamide
• Synonyms: 5-CHLORO-2-(1H-TETRAZOL-1-YL)BENZAMIDE

Database IDs

• CAS Number: 449758-27-4

CALCULATED PROPERTIES

• Acid pKa: 14.025753
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4653549
• LogD (pH = 7.4): 0.46535522
• Log P: 0.46535513
• Molar Refractivity: 56.8761 cm^3
• Polarizability: 20.45908 Å^3
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%