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ST5416187,,, :Molecular Weight498.38438 [g/mol]Molecular FormulaC23H

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摘 要:ST5416187,,, :Molecular Weight498.38438 [g/mol]Molecular FormulaC23H17Cl2N5O2SXLogP6.2H-Bond Donor2H-Bond Acceptor5Rotatable Bond Count7Tautomer Count7Exact Mass497.048001MonoIsotopic Mass497.048001Topological Polar Surface Area103Heavy Atom Count3
[Synonyms]
ST5416187


Properties Computed from Structure:Molecular Weight498.38438 [g/mol]Molecular FormulaC23H17Cl2N5O2SXLogP6.2H-Bond Donor2H-Bond Acceptor5Rotatable Bond Count7Tautomer Count7Exact Mass497.048001MonoIsotopic Mass497.048001Topological Polar Surface Area103Heavy Atom Count33Formal Charge0Complexity673Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 4-[[2-[[5-(3-chlorophenyl)-4-(4-chlorophenyl)-1,2,
4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
Canonical SMILES: C1=CC(=CC(=C1)Cl)C2=NN=C(N2C3=CC=C(C=C3)Cl)SCC(=O)NC4=CC=C(C=C4)C(=O)N
InChI: InChI=1/C23H17Cl2N5O2S/c24-16-6-10-19(11-7-16)30-22(15-2-1-3-17(25)12-
15)28-29-23(30)33-13-20(31)27-18-8-4-14(5-9-18)21(26)32/h1-12H,13H2,(H2,
26,32)(H,27,31)/f/h27H,26H2


Compound Info:CID: 1847037  Create Date: 2005-07-13

Similar Compounds: 187 Links


Substance Info:Substances: 4 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 9150552 - External ID: 1847037

Substance Vendors: 2 Links
   Ambinter ( 1 )
SID: 48573443 - External ID: ST5416187
   ChemSpider ( 1 )
SID: 32974503 - External ID: 1434864

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID: 7178967 - External ID: 7387578

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID1847037Molecular Weight498.38438 [g/mol]Molecular FormulaC23H17Cl2N5O2SXLogP6.2H-Bond Donor2H-Bond Acceptor5  Links
Chemical Structure Search

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[Structure]
ST5416187,,,   :Molecular Weight498.38438 [g/mol]Molecular FormulaC23H

[ Properties Computed from Structure]
Molecular Weight498.38438 [g/mol]
Molecular FormulaC23H17Cl2N5O2S
XLogP6.2
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count7
Exact Mass497.048001
MonoIsotopic Mass497.048001
Topological Polar Surface Area103
Heavy Atom Count33
Formal Charge0
Complexity673
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: 4-[[2-[[5-(3-chlorophenyl)-4-(4-chlorophenyl)-1,2,
4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
Canonical SMILES: C1=CC(=CC(=C1)Cl)C2=NN=C(N2C3=CC=C(C=C3)Cl)SCC(=O)NC4=CC=C(C=C4)C(=O)N
InChI: InChI=1/C23H17Cl2N5O2S/c24-16-6-10-19(11-7-16)30-22(15-2-1-3-17(25)12-
15)28-29-23(30)33-13-20(31)27-18-8-4-14(5-9-18)21(26)32/h1-12H,13H2,(H2,
26,32)(H,27,31)/f/h27H,26H2

 
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