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MLS000083350,MLS000829613,STOCK5S-49208,ZINC02329719,SMR000048250, N-(

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摘 要:MLS000083350,MLS000829613,STOCK5S-49208,ZINC02329719,SMR000048250, N-(3,,5-dichlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(thiophen-2-ylmethyl)-1,2,,4-triazol-3-yl]sulfanyl]acetamide,Canonical SMILES: C1=COC(=C1)CN2C(=NN=C2SCC(=O)NC3=CC(=CC(=C3)Cl)Cl)CC4
[Synonyms]
MLS000083350
MLS000829613
STOCK5S-49208
ZINC02329719
SMR000048250

[Structure]
MLS000083350,MLS000829613,STOCK5S-49208,ZINC02329719,SMR000048250, N-(

[ Properties Computed from Structure]
Molecular Weight479.40264 [g/mol]
Molecular FormulaC20H16Cl2N4O2S2
XLogP5.1
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count8
Tautomer Count2
Exact Mass478.009173
MonoIsotopic Mass478.009173
Topological Polar Surface Area73
Heavy Atom Count30
Formal Charge0
Complexity569
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,
5-dichlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(thiophen-2-ylmethyl)-1,2,
4-triazol-3-yl]sulfanyl]acetamide
Canonical SMILES: C1=COC(=C1)CN2C(=NN=C2SCC(=O)NC3=CC(=CC(=C3)Cl)Cl)CC4=CC=CS4
InChI: InChI=1/C20H16Cl2N4O2S2/c21-13-7-14(22)9-15(8-13)23-19(27)12-30-20-25-
24-18(10-17-4-2-6-29-17)26(20)11-16-3-1-5-28-16/h1-9H,10-12H2,(H,23,
27)/f/h23H

 
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