2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase ID: 683032
• Molecular Formular: C12H12N4OS
• Molecular Mass: 260.31488
• Monoisotopic Mass: 260.07318202
• SMILES: c1(=O)n(ncn2c1ccc2)Cc1nc(sc1)CC
• Canonical SMILES: CCc1scc(n1)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C12H12N4OS/c1-2-11-14-9(7-18-11)6-16-12(17)10-4-3-5-15(10)8-13-16/h3-5,7-8H,2,6H2,1H3
• InChIKey: WXHXIJHDHHWOIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC Traditional name: 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one
• Synonyms: 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.210896
• LogD (pH = 7.4): 1.2178407
• Log P: 1.21793
• Molar Refractivity: 68.5683 cm^3
• Polarizability: 25.571867 Å^3
• Polar Surface Area: 50.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.82
• LOG S: -1.8
• Polar Surface Area: 52.19 Å^2
• Rotatable Bonds: 3