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

• ChemBase ID: 34439
• Molecular Formular: C8H8N6O
• Molecular Mass: 204.18872
• Monoisotopic Mass: 204.07595891
• SMILES: n1(cnnn1)c1cccc(c1)C(=O)NN
• Canonical SMILES: NNC(=O)c1cccc(c1)n1cnnn1
• InChI: InChI=1S/C8H8N6O/c9-11-8(15)6-2-1-3-7(4-6)14-5-10-12-13-14/h1-5H,9H2,(H,11,15)
• InChIKey: GLNNRMCFYOOQSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 351994-81-5
• MDL Number: MFCD02207506
• PubChem SID: 160997746
• PubChem CID: 4913137

CALCULATED PROPERTIES

• Acid pKa: 14.534878
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.43603832
• LogD (pH = 7.4): -0.43517628
• Log P: -0.43516526
• Molar Refractivity: 56.5554 cm^3
• Polarizability: 19.959179 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