5-(chloromethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

• ChemBase ID: 254733
• Molecular Formular: C12H12ClN3OS
• Molecular Mass: 281.76118
• Monoisotopic Mass: 281.0389607
• SMILES: c1(nnc(s1)CCl)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: ClCc1nnc(s1)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C12H12ClN3OS/c1-8-2-4-9(5-3-8)7-14-11(17)12-16-15-10(6-13)18-12/h2-5H,6-7H2,1H3,(H,14,17)
• InChIKey: LWKPWOKNZHXRJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
• IUPAC Traditional name: 5-(chloromethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
• Synonyms: 5-(chloromethyl)-N-(4-methylbenzyl)-1,3,4-thiadiazole-2-carboxamide

Database IDs

• MDL Number: MFCD09863357
• PubChem SID: 164310643
• PubChem CID: 28818910

CALCULATED PROPERTIES

• Acid pKa: 11.011193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.098455
• LogD (pH = 7.4): 2.098362
• Log P: 2.0984561
• Molar Refractivity: 73.6892 cm^3
• Polarizability: 27.036873 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 2.04

Product Information

• Purity: 95%