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MLS000687840,ZINC00917839,ASN 02255414,SMR000284841, N-(4-methoxypheny

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摘 要:MLS000687840,ZINC00917839,ASN 02255414,SMR000284841, N-(4-methoxyphenyl)-2-[[5-[[(4-methoxyphenyl)amino]methyl]-4-methyl-1,2,,4-triazol-3-yl]sulfanyl]acetamide,Canonical SMILES: CN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)OC)CNC3=CC=C(C=C3)OC,InChI: InChI=1/C20H
[Synonyms]
MLS000687840
ZINC00917839
ASN 02255414
SMR000284841

[Structure]
MLS000687840,ZINC00917839,ASN 02255414,SMR000284841, N-(4-methoxypheny

[ Properties Computed from Structure]
Molecular Weight413.49332 [g/mol]
Molecular FormulaC20H23N5O3S
XLogP3.8
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count9
Tautomer Count2
Exact Mass413.15216
MonoIsotopic Mass413.15216
Topological Polar Surface Area90.3
Heavy Atom Count29
Formal Charge0
Complexity499
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-(4-methoxyphenyl)-2-[[5-[[(4-methoxyphenyl)amino]methyl]-4-methyl-1,2,
4-triazol-3-yl]sulfanyl]acetamide
Canonical SMILES: CN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)OC)CNC3=CC=C(C=C3)OC
InChI: InChI=1/C20H23N5O3S/c1-25-18(12-21-14-4-8-16(27-2)9-5-14)23-24-20(25)29-
13-19(26)22-15-6-10-17(28-3)11-7-15/h4-11,21H,12-13H2,1-3H3,(H,22,
26)/f/h22H

 
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