2-(1H-1,2,3-benzotriazol-1-yl)acetohydrazide

• ChemBase ID: 60479
• Molecular Formular: C8H9N5O
• Molecular Mass: 191.18996
• Monoisotopic Mass: 191.08070993
• SMILES: n1(nnc2c1cccc2)CC(=O)NN
• Canonical SMILES: NNC(=O)Cn1nnc2c1cccc2
• InChI: InChI=1S/C8H9N5O/c9-10-8(14)5-13-7-4-2-1-3-6(7)11-12-13/h1-4H,5,9H2,(H,10,14)
• InChIKey: RIQGVMRDCPCXJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,3-benzotriazol-1-yl)acetohydrazide
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-1-yl)acetohydrazide
• Synonyms: 2-(1H-1,2,3-Benzotriazol-1-yl)acetohydrazide

Database IDs

• MDL Number: MFCD00971621
• PubChem SID: 162026220
• PubChem CID: 3859328

CALCULATED PROPERTIES

• Acid pKa: 12.287749
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.20376141
• LogD (pH = 7.4): -0.2005236
• Log P: -0.20047677
• Molar Refractivity: 61.665 cm^3
• Polarizability: 20.088102 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false