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BAS 05940907,ST5278597, N-(3-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-p

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摘 要:BAS 05940907,ST5278597, N-(3-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,,4-triazol-3-yl]sulfanyl]acetamide,Canonical SMILES: COC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC(=CC=C3)F)C4=CN=CC=C4,InChI: InChI=1/C22H18FN5O2S/c1-30-19-9-7-18(8-10-19
[Synonyms]
BAS 05940907
ST5278597

[Structure]
BAS 05940907,ST5278597, N-(3-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-p

[ Properties Computed from Structure]
Molecular Weight435.474023 [g/mol]
Molecular FormulaC22H18FN5O2S
XLogP4.9
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count7
Tautomer Count2
Exact Mass435.116524
MonoIsotopic Mass435.116524
Topological Polar Surface Area81.9
Heavy Atom Count31
Formal Charge0
Complexity580
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: N-(3-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,
4-triazol-3-yl]sulfanyl]acetamide
Canonical SMILES: COC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC(=CC=C3)F)C4=CN=CC=C4
InChI: InChI=1/C22H18FN5O2S/c1-30-19-9-7-18(8-10-19)28-21(15-4-3-11-24-13-15)
26-27-22(28)31-14-20(29)25-17-6-2-5-16(23)12-17/h2-13H,14H2,1H3,(H,25,
29)/f/h25H

 
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