5-methyl-2-phenyl-2H-1,2,3-triazole-4-carbohydrazide

• ChemBase ID: 78841
• Molecular Formular: C10H11N5O
• Molecular Mass: 217.22724
• Monoisotopic Mass: 217.09636
• SMILES: n1c(c(nn1c1ccccc1)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1nn(nc1C)c1ccccc1
• InChI: InChI=1S/C10H11N5O/c1-7-9(10(16)12-11)14-15(13-7)8-5-3-2-4-6-8/h2-6H,11H2,1H3,(H,12,16)
• InChIKey: MJJMGWDMMYKRMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-phenyl-2H-1,2,3-triazole-4-carbohydrazide
• IUPAC Traditional name: 5-methyl-2-phenyl-1,2,3-triazole-4-carbohydrazide
• Synonyms: 5-methyl-2-phenyl-2H-1,2,3-triazole-4-carbohydrazide

Database IDs

• CAS Number: 175135-03-2
• MDL Number: MFCD00052546
• PubChem SID: 162043604
• PubChem CID: 2774345

CALCULATED PROPERTIES

• Acid pKa: 11.050599
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4105633
• LogD (pH = 7.4): 0.4109044
• Log P: 0.411
• Molar Refractivity: 71.4496 cm^3
• Polarizability: 22.55285 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%