2-[3-(2-methoxyethyl)-5-{[(4-methyl-1,3-thiazol-2-yl)sulfanyl]methyl}-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 646890
• Molecular Formular: C12H16N4O3S2
• Molecular Mass: 328.41044
• Monoisotopic Mass: 328.06638239
• SMILES: n1(c(nc(n1)CCOC)CSc1nc(cs1)C)CC(=O)O
• Canonical SMILES: COCCc1nn(c(n1)CSc1scc(n1)C)CC(=O)O
• InChI: InChI=1S/C12H16N4O3S2/c1-8-6-20-12(13-8)21-7-10-14-9(3-4-19-2)15-16(10)5-11(17)18/h6H,3-5,7H2,1-2H3,(H,17,18)
• InChIKey: AKKMJWLSGIVGGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-methoxyethyl)-5-{[(4-methyl-1,3-thiazol-2-yl)sulfanyl]methyl}-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(2-methoxyethyl)-5-{[(4-methyl-1,3-thiazol-2-yl)sulfanyl]methyl}-1,2,4-triazol-1-yl]acetic acid
• Synonyms: (3-(2-methoxyethyl)-5-{[(4-methyl-1,3-thiazol-2-yl)thio]methyl}-1H-1,2,4-triazol-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6125565
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5467443
• LogD (pH = 7.4): -2.0311663
• Log P: 1.3514096
• Molar Refractivity: 92.1166 cm^3
• Polarizability: 30.794348 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.63
• LOG S: -2.59
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 8