4-cyclopropyl-3-methanesulfonyl-5-(thiophen-2-yl)-4H-1,2,4-triazole

• ChemBase ID: 252308
• Molecular Formular: C10H11N3O2S2
• Molecular Mass: 269.34324
• Monoisotopic Mass: 269.02926861
• SMILES: c1(n(c(nn1)c1sccc1)C1CC1)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)c1nnc(n1C1CC1)c1cccs1
• InChI: InChI=1S/C10H11N3O2S2/c1-17(14,15)10-12-11-9(8-3-2-6-16-8)13(10)7-4-5-7/h2-3,6-7H,4-5H2,1H3
• InChIKey: MAFMVFBRRQTGED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopropyl-3-methanesulfonyl-5-(thiophen-2-yl)-4H-1,2,4-triazole
• IUPAC Traditional name: 4-cyclopropyl-3-methanesulfonyl-5-(thiophen-2-yl)-1,2,4-triazole
• Synonyms: 4-cyclopropyl-3-(methylsulfonyl)-5-thien-2-yl-4H-1,2,4-triazole

Database IDs

• MDL Number: MFCD08444276
• PubChem SID: 164308218
• PubChem CID: 16227161

CALCULATED PROPERTIES

• Acid pKa: 19.210606
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.91004115
• LogD (pH = 7.4): 0.9100416
• Log P: 0.9100416
• Molar Refractivity: 76.8053 cm^3
• Polarizability: 25.998985 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.32

Product Information

• Purity: 95%