4-(1H-1,2,3-benzotriazol-1-ylmethyl)benzohydrazide

• ChemBase ID: 58441
• Molecular Formular: C14H13N5O
• Molecular Mass: 267.28592
• Monoisotopic Mass: 267.11201006
• SMILES: c1cc2c(cc1)nnn2Cc1ccc(cc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1ccc(cc1)Cn1nnc2c1cccc2
• InChI: InChI=1S/C14H13N5O/c15-16-14(20)11-7-5-10(6-8-11)9-19-13-4-2-1-3-12(13)17-18-19/h1-8H,9,15H2,(H,16,20)
• InChIKey: TZVOVBAYOUTXJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,2,3-benzotriazol-1-ylmethyl)benzohydrazide
• IUPAC Traditional name: 4-(1,2,3-benzotriazol-1-ylmethyl)benzohydrazide
• Synonyms: 4-(1H-1,2,3-Benzotriazol-1-ylmethyl)benzohydrazide

Database IDs

• MDL Number: MFCD09752670
• PubChem SID: 162063204
• PubChem CID: 12158063

CALCULATED PROPERTIES

• Acid pKa: 14.480313
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7026821
• LogD (pH = 7.4): 1.7035844
• Log P: 1.703596
• Molar Refractivity: 87.4492 cm^3
• Polarizability: 29.377989 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false