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ZINC00881559,ASN 03434710, 1-(5-fluoro-2-methoxyphenyl)-2-[[4-methyl-5

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摘 要:ZINC00881559,ASN 03434710, 1-(5-fluoro-2-methoxyphenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,,4-triazol-3-yl]sulfanyl]ethanone,Canonical SMILES: CN1C(=NN=C1SCC(=O)C2=C(C=CC(=C2)F)OC)COC3=CC=CC=C3,InChI: InChI=1/C19H18FN3O3S/c1-23-18(11-26-14-6-4-3-5-7-
[Synonyms]
ZINC00881559
ASN 03434710

[Structure]
ZINC00881559,ASN 03434710, 1-(5-fluoro-2-methoxyphenyl)-2-[[4-methyl-5

[ Properties Computed from Structure]
Molecular Weight387.427923 [g/mol]
Molecular FormulaC19H18FN3O3S
XLogP4.9
H-Bond Donor0
H-Bond Acceptor7
Rotatable Bond Count8
Tautomer Count2
Exact Mass387.10529
MonoIsotopic Mass387.10529
Topological Polar Surface Area66.2
Heavy Atom Count27
Formal Charge0
Complexity481
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-(5-fluoro-2-methoxyphenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,
4-triazol-3-yl]sulfanyl]ethanone
Canonical SMILES: CN1C(=NN=C1SCC(=O)C2=C(C=CC(=C2)F)OC)COC3=CC=CC=C3
InChI: InChI=1/C19H18FN3O3S/c1-23-18(11-26-14-6-4-3-5-7-14)21-22-19(23)27-12-16
(24)15-10-13(20)8-9-17(15)25-2/h3-10H,11-12H2,1-2H3

 
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