4-[(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)methyl]benzohydrazide

• ChemBase ID: 230520
• Molecular Formular: C15H14N6O
• Molecular Mass: 294.31126
• Monoisotopic Mass: 294.1229091
• SMILES: n1c(nnn1Cc1ccc(C(=O)NN)cc1)c1ccccc1
• Canonical SMILES: NNC(=O)c1ccc(cc1)Cn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C15H14N6O/c16-17-15(22)13-8-6-11(7-9-13)10-21-19-14(18-20-21)12-4-2-1-3-5-12/h1-9H,10,16H2,(H,17,22)
• InChIKey: HCPZYZRNNCUOOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)methyl]benzohydrazide
• IUPAC Traditional name: 4-[(5-phenyl-1,2,3,4-tetrazol-2-yl)methyl]benzohydrazide
• Synonyms: 4-(5-Phenyl-tetrazol-2-ylmethyl)-benzoic acid hydrazide

Database IDs

• MDL Number: MFCD02720612
• PubChem SID: 164286430
• PubChem CID: 2380294

CALCULATED PROPERTIES

• Acid pKa: 14.402226
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.527828
• LogD (pH = 7.4): 2.5287137
• Log P: 2.528725
• Molar Refractivity: 106.8113 cm^3
• Polarizability: 31.267889 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.572

Product Information

• Purity: 95%