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ST5418922,,, :Molecular Weight403.832886 [g/mol]Molecular FormulaC19

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摘 要:ST5418922,,, :Molecular Weight403.832886 [g/mol]Molecular FormulaC19H12ClF2N3OSXLogP6.7H-Bond Donor0H-Bond Acceptor6Rotatable Bond Count5Exact Mass403.035767MonoIsotopic Mass403.035767Topological Polar Surface Area43.9Heavy Atom Count27Formal Charg
[Synonyms]
ST5418922


Properties Computed from Structure:Molecular Weight403.832886 [g/mol]Molecular FormulaC19H12ClF2N3OSXLogP6.7H-Bond Donor0H-Bond Acceptor6Rotatable Bond Count5Exact Mass403.035767MonoIsotopic Mass403.035767Topological Polar Surface Area43.9Heavy Atom Count27Formal Charge0Complexity476Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 4-(4-chlorophenyl)-3-[(2,
6-difluorophenyl)methylsulfanyl]-5-furan-2-yl-1,2,4-triazole
Canonical SMILES: C1=CC(=C(C(=C1)F)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=CO4)F
InChI: InChI=1/C19H12ClF2N3OS/c20-12-6-8-13(9-7-12)25-18(17-5-2-10-26-17)23-24-
19(25)27-11-14-15(21)3-1-4-16(14)22/h1-10H,11H2


Compound Info:CID: 2044803  Create Date: 2005-07-14

Similar Compounds: 198 Links


Substance Info:Substances: 3 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   Ambinter ( 1 )
SID: 48576163 - External ID: ST5418922
   ChemSpider ( 1 )
SID: 33404295 - External ID: 1541018

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID: 5201392 - External ID: 4790571

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2044803Molecular Weight403.832886 [g/mol]Molecular FormulaC19H12ClF2N3OSXLogP6.7H-Bond Donor0H-Bond Acceptor6  Links
Chemical Structure Search

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[Structure]
ST5418922,,,   :Molecular Weight403.832886 [g/mol]Molecular FormulaC19

[ Properties Computed from Structure]
Molecular Weight403.832886 [g/mol]
Molecular FormulaC19H12ClF2N3OS
XLogP6.7
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count5
Exact Mass403.035767
MonoIsotopic Mass403.035767
Topological Polar Surface Area43.9
Heavy Atom Count27
Formal Charge0
Complexity476
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-(4-chlorophenyl)-3-[(2,
6-difluorophenyl)methylsulfanyl]-5-furan-2-yl-1,2,4-triazole
Canonical SMILES: C1=CC(=C(C(=C1)F)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=CO4)F
InChI: InChI=1/C19H12ClF2N3OS/c20-12-6-8-13(9-7-12)25-18(17-5-2-10-26-17)23-24-
19(25)27-11-14-15(21)3-1-4-16(14)22/h1-10H,11H2

 
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