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

• ChemBase ID: 297535
• Molecular Formular: C10H11N3O2S
• Molecular Mass: 237.27824
• Monoisotopic Mass: 237.05719761
• SMILES: Cc1cccc(c1)CS(=O)(=O)c1nc[nH]n1
• Canonical SMILES: Cc1cccc(c1)CS(=O)(=O)c1n[nH]cn1
• InChI: InChI=1S/C10H11N3O2S/c1-8-3-2-4-9(5-8)6-16(14,15)10-11-7-12-13-10/h2-5,7H,6H2,1H3,(H,11,12,13)
• InChIKey: OKDRHZLDFMZHOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 339105-87-2
• MDL Number: MFCD01568455
• PubChem SID: 180683066
• PubChem CID: 735525

CALCULATED PROPERTIES

• Acid pKa: 6.830677
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.480678
• LogD (pH = 7.4): 0.8586746
• Log P: 1.5000885
• Molar Refractivity: 62.4399 cm^3
• Polarizability: 23.65055 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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