4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbohydrazide

• ChemBase ID: 39922
• Molecular Formular: C12H10F3N3OS
• Molecular Mass: 301.2875096
• Monoisotopic Mass: 301.04966762
• SMILES: c1c(ccc(c1)c1sc(c(n1)C)C(=O)NN)C(F)(F)F
• Canonical SMILES: NNC(=O)c1sc(nc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H10F3N3OS/c1-6-9(10(19)18-16)20-11(17-6)7-2-4-8(5-3-7)12(13,14)15/h2-5H,16H2,1H3,(H,18,19)
• InChIKey: GTNNCFHYKFAPEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbohydrazide
• IUPAC Traditional name: 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbohydrazide
• Synonyms: 4-Methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbohydrazide

Database IDs

• MDL Number: MFCD00112085
• PubChem SID: 161003229
• PubChem CID: 2744514

CALCULATED PROPERTIES

• Acid pKa: 13.557839
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.352036
• LogD (pH = 7.4): 2.3526237
• Log P: 2.3526316
• Molar Refractivity: 80.2798 cm^3
• Polarizability: 25.628887 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 173 °C; 170-173°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%