3-[(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,3-benzothiazol-2-one

• ChemBase ID: 113884
• Molecular Formular: C11H10N4OS2
• Molecular Mass: 278.3533
• Monoisotopic Mass: 278.02960296
• SMILES: n1(c(=O)sc2c1cccc2)Cc1n(c(nn1)S)C
• Canonical SMILES: Cn1c(S)nnc1Cn1c(=O)sc2c1cccc2
• InChI: InChI=1S/C11H10N4OS2/c1-14-9(12-13-10(14)17)6-15-7-4-2-3-5-8(7)18-11(15)16/h2-5H,6H2,1H3,(H,13,17)
• InChIKey: KVAYABJASYRGKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,3-benzothiazol-2-one
• IUPAC Traditional name: 3-[(4-methyl-5-sulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one
• Synonyms: 3-[(5-Mercapto-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2(3H)-one

Database IDs

• MDL Number: MFCD04971895
• PubChem SID: 162099157
• PubChem CID: 2049996

CALCULATED PROPERTIES

• Acid pKa: 7.3794656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5679154
• LogD (pH = 7.4): 1.2787503
• Log P: 1.5734316
• Molar Refractivity: 75.3138 cm^3
• Polarizability: 27.931786 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.739

Product Information

• Purity: 90+%