4-phenyl-1,2,3-thiadiazole-5-carbohydrazide

• ChemBase ID: 81015
• Molecular Formular: C9H8N4OS
• Molecular Mass: 220.25102
• Monoisotopic Mass: 220.0418819
• SMILES: n1nc(c(s1)C(=O)NN)c1ccccc1
• Canonical SMILES: NNC(=O)c1snnc1c1ccccc1
• InChI: InChI=1S/C9H8N4OS/c10-11-9(14)8-7(12-13-15-8)6-4-2-1-3-5-6/h1-5H,10H2,(H,11,14)
• InChIKey: XDVVXTHOGVAERA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1,2,3-thiadiazole-5-carbohydrazide
• IUPAC Traditional name: 4-phenyl-1,2,3-thiadiazole-5-carbohydrazide
• Synonyms: 4-phenyl-1,2,3-thiadiazole-5-carbohydrazide

Database IDs

• CAS Number: 58756-27-7
• MDL Number: MFCD00052215
• PubChem SID: 162068134
• PubChem CID: 2776856

CALCULATED PROPERTIES

• Acid pKa: 10.510233
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2812439
• LogD (pH = 7.4): 1.2813594
• Log P: 1.2816632
• Molar Refractivity: 58.4668 cm^3
• Polarizability: 22.49695 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true