5-(4-chlorophenyl)-3-methyl-1,2,4-thiadiazole

• ChemBase ID: 86020
• Molecular Formular: C9H7ClN2S
• Molecular Mass: 210.68328
• Monoisotopic Mass: 210.00184691
• SMILES: n1c(c2ccc(cc2)Cl)snc1C
• Canonical SMILES: Clc1ccc(cc1)c1snc(n1)C
• InChI: InChI=1S/C9H7ClN2S/c1-6-11-9(13-12-6)7-2-4-8(10)5-3-7/h2-5H,1H3
• InChIKey: MJDMQQBPPCLSDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-3-methyl-1,2,4-thiadiazole
• IUPAC Traditional name: 5-(4-chlorophenyl)-3-methyl-1,2,4-thiadiazole
• Synonyms: 5-(4-Chlorophenyl)-3-methyl-1,2,4-thiadiazole 95%; 5-(4-chlorophenyl)-3-methyl-1,2,4-thiadiazole

Database IDs

• CAS Number: 74466-94-7
• MDL Number: MFCD00207804
• PubChem SID: 162073136
• PubChem CID: 2739795

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3080041
• LogD (pH = 7.4): 3.3080375
• Log P: 3.308038
• Molar Refractivity: 65.6105 cm^3
• Polarizability: 21.15826 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-83°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%