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

• ChemBase ID: 330543
• Molecular Formular: C9H11N5O2S
• Molecular Mass: 253.28094
• Monoisotopic Mass: 253.06334562
• SMILES: c1(n(c(nn1)SCC(=O)O)C)c1c(nc[nH]1)C
• Canonical SMILES: Cn1c(SCC(=O)O)nnc1c1c(C)nc[nH]1
• InChI: InChI=1S/C9H11N5O2S/c1-5-7(11-4-10-5)8-12-13-9(14(8)2)17-3-6(15)16/h4H,3H2,1-2H3,(H,10,11)(H,15,16)
• InChIKey: XURJHFGAMOJTOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6872456
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9169157
• LogD (pH = 7.4): -3.4000561
• Log P: -1.7285752
• Molar Refractivity: 75.1155 cm^3
• Polarizability: 24.22715 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.52
• LOG S: -1.95
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 4