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ZINC00924457,ASN 03221639,T5377716, 1-(4-fluorophenyl)-2-[[4-(4-fluoro

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摘 要:ZINC00924457,ASN 03221639,T5377716, 1-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,,4-triazol-3-yl]sulfanyl]ethanone,Canonical SMILES: C1=CC(=CC=C1C(=O)CSC2=NN=C(N2C3=CC=C(C=C3)F)C4=CC=NC=C4)F,InChI: InChI=1/C21H14F2N4OS/c22-16-3-1-14(2
[Synonyms]
ZINC00924457
ASN 03221639
T5377716

[Structure]
ZINC00924457,ASN 03221639,T5377716, 1-(4-fluorophenyl)-2-[[4-(4-fluoro

[ Properties Computed from Structure]
Molecular Weight408.423866 [g/mol]
Molecular FormulaC21H14F2N4OS
XLogP5.8
H-Bond Donor0
H-Bond Acceptor7
Rotatable Bond Count6
Tautomer Count2
Exact Mass408.085638
MonoIsotopic Mass408.085638
Topological Polar Surface Area60.7
Heavy Atom Count29
Formal Charge0
Complexity535
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 1-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,
4-triazol-3-yl]sulfanyl]ethanone
Canonical SMILES: C1=CC(=CC=C1C(=O)CSC2=NN=C(N2C3=CC=C(C=C3)F)C4=CC=NC=C4)F
InChI: InChI=1/C21H14F2N4OS/c22-16-3-1-14(2-4-16)19(28)13-29-21-26-25-20(15-9-
11-24-12-10-15)27(21)18-7-5-17(23)6-8-18/h1-12H,13H2

 
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