2-[2-(5-sulfanyl-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 58394
• Molecular Formular: C12H10N4O2S
• Molecular Mass: 274.2984
• Monoisotopic Mass: 274.05244658
• SMILES: c1ccc2c(c1)C(=O)N(C2=O)CCc1n[nH]c(n1)S
• Canonical SMILES: O=C1N(CCc2n[nH]c(n2)S)C(=O)c2c1cccc2
• InChI: InChI=1S/C12H10N4O2S/c17-10-7-3-1-2-4-8(7)11(18)16(10)6-5-9-13-12(19)15-14-9/h1-4H,5-6H2,(H2,13,14,15,19)
• InChIKey: YHYSWWVEIHWRHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(5-sulfanyl-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[2-(5-sulfanyl-1H-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione
• Synonyms: 2-[2-(5-Mercapto-1H-1,2,4-triazol-3-yl)ethyl]-1H-isoindole-1,3(2H)-dione

Database IDs

• MDL Number: MFCD02648743
• PubChem SID: 162063157
• PubChem CID: 723564

CALCULATED PROPERTIES

• Acid pKa: 7.0068088
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5610456
• LogD (pH = 7.4): 1.0670794
• Log P: 1.5739245
• Molar Refractivity: 73.3788 cm^3
• Polarizability: 26.466919 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false