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

• ChemBase ID: 83388
• Molecular Formular: C9H8N2S
• Molecular Mass: 176.23822
• Monoisotopic Mass: 176.04081927
• SMILES: n1nc(c(s1)C)c1ccccc1
• Canonical SMILES: Cc1snnc1c1ccccc1
• InChI: InChI=1S/C9H8N2S/c1-7-9(10-11-12-7)8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: JRIBFXXOLIOOTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-phenyl-1,2,3-thiadiazole
• IUPAC Traditional name: 5-methyl-4-phenyl-1,2,3-thiadiazole
• Synonyms: 5-Methyl-4-phenyl-1,2,3-thiadiazole; 5-Methyl-4-phenyl-1,2,3-thiadiazole; 5-甲基-4-苯基-1,2,3-噻二唑

Database IDs

• CAS Number: 64273-28-5
• MDL Number: MFCD00100201
• PubChem SID: 162070506
• PubChem CID: 338037

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2409167
• LogD (pH = 7.4): 3.2409198
• Log P: 3.2409198
• Molar Refractivity: 50.1765 cm^3
• Polarizability: 19.970438 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%