3-hydrazinyl-4,5-diphenyl-4H-1,2,4-triazole

• ChemBase ID: 256667
• Molecular Formular: C14H13N5
• Molecular Mass: 251.28652
• Monoisotopic Mass: 251.11709544
• SMILES: n1(c(nnc1NN)c1ccccc1)c1ccccc1
• Canonical SMILES: NNc1nnc(n1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C14H13N5/c15-16-14-18-17-13(11-7-3-1-4-8-11)19(14)12-9-5-2-6-10-12/h1-10H,15H2,(H,16,18)
• InChIKey: ISEUUIJOMISLSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydrazinyl-4,5-diphenyl-4H-1,2,4-triazole
• IUPAC Traditional name: 3-hydrazinyl-4,5-diphenyl-1,2,4-triazole
• Synonyms: 3-hydrazino-4,5-diphenyl-4H-1,2,4-triazole

Database IDs

• MDL Number: MFCD11099426
• PubChem SID: 164312577
• PubChem CID: 11118524

CALCULATED PROPERTIES

• Acid pKa: 19.18397
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.221477
• LogD (pH = 7.4): 2.2470639
• Log P: 2.2474
• Molar Refractivity: 98.5042 cm^3
• Polarizability: 29.397814 Å^3
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.262

Product Information

• Purity: 95%