3-[(4-methylphenyl)methanesulfonyl]-1H-1,2,4-triazole

• ChemBase ID: 40492
• Molecular Formular: C10H11N3O2S
• Molecular Mass: 237.27824
• Monoisotopic Mass: 237.05719761
• SMILES: c1(S(=O)(=O)Cc2ccc(cc2)C)nc[nH]n1
• Canonical SMILES: Cc1ccc(cc1)CS(=O)(=O)c1n[nH]cn1
• InChI: InChI=1S/C10H11N3O2S/c1-8-2-4-9(5-3-8)6-16(14,15)10-11-7-12-13-10/h2-5,7H,6H2,1H3,(H,11,12,13)
• InChIKey: YYQTWXHTIYSIRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methylphenyl)methanesulfonyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-[(4-methylphenyl)methanesulfonyl]-1H-1,2,4-triazole
• Synonyms: 3-[(4-Methylbenzyl)sulfonyl]-1H-1,2,4-triazole; 4-Methylbenzyl 1H-1,2,4-triazol-3-yl sulfone; 3-[(4-甲基苄基)磺酰基]-1H-1,2,4-三唑

Database IDs

• CAS Number: 338393-13-8
• MDL Number: MFCD01568307
• PubChem SID: 162045255
• PubChem CID: 2063879

CALCULATED PROPERTIES

• Acid pKa: 6.830678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.480678
• LogD (pH = 7.4): 0.85867536
• Log P: 1.5000885
• Molar Refractivity: 62.4399 cm^3
• Polarizability: 23.650515 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 °C; 195°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: >95%