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

• ChemBase ID: 34438
• Molecular Formular: C8H7ClN6O
• Molecular Mass: 238.63378
• Monoisotopic Mass: 238.03698655
• SMILES: n1(cnnn1)c1ccc(c(c1)C(=O)NN)Cl
• Canonical SMILES: NNC(=O)c1cc(ccc1Cl)n1cnnn1
• InChI: InChI=1S/C8H7ClN6O/c9-7-2-1-5(15-4-11-13-14-15)3-6(7)8(16)12-10/h1-4H,10H2,(H,12,16)
• InChIKey: CBPQWIRMHPXUIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(1H-1,2,3,4-tetrazol-1-yl)benzohydrazide
• IUPAC Traditional name: 2-chloro-5-(1,2,3,4-tetrazol-1-yl)benzohydrazide
• Synonyms: 2-Chloro-5-(1H-tetrazol-1-yl)benzohydrazide

Database IDs

• MDL Number: MFCD06617945
• PubChem SID: 160997745
• PubChem CID: 4913138

CALCULATED PROPERTIES

• Acid pKa: 13.08061
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.1681392
• LogD (pH = 7.4): 0.1688693
• Log P: 0.16887943
• Molar Refractivity: 61.3602 cm^3
• Polarizability: 21.90463 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false