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792944-58-2 | 2-(4-Ethyl-5-mercapto-4H-[1,2,4]triazol-3-yl)-N-(2-fluoro-phenyl)-acetamide
CAS No: 792944-58-2 Catalog No: AG01EXF9 MDL No:
Product Description
Catalog Number:
AG01EXF9
Chemical Name:
2-(4-Ethyl-5-mercapto-4H-[1,2,4]triazol-3-yl)-N-(2-fluoro-phenyl)-acetamide
CAS Number:
792944-58-2
Molecular Formula:
C12H13FN4OS
Molecular Weight:
280.3212
IUPAC Name:
2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(2-fluorophenyl)acetamide
InChI:
InChI=1S/C12H13FN4OS/c1-2-17-10(15-16-12(17)19)7-11(18)14-9-6-4-3-5-8(9)13/h3-6H,2,7H2,1H3,(H,14,18)(H,16,19)
InChI Key:
PCDJCKUPDYNGKW-UHFFFAOYSA-N
SMILES:
CCn1c(nnc1S)CC(=O)Nc1ccccc1F
Properties
Complexity:
401
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
280.079g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
280.321g/mol
Monoisotopic Mass:
280.079g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
88.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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