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ZINC00938932 6-[1-(3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]sulfanyl-2

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摘 要:ZINC00938932 6-[1-(3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]sulfanyl-2H-1,2,,4-triazine-3,5-dione,Canonical SMILES: CC1=C(C(=NN1C2=CC(=CC=C2)Cl)C)SC3=NNC(=O)NC3=O,InChI: InChI=1/C14H12ClN5O2S/c1-7-11(23-13-12(21)16-14(22)18-17-13)8(2)20(19-7),10-5-3-
[Synonyms]
ZINC00938932
[Structure]
ZINC00938932 6-[1-(3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]sulfanyl-2

[ Properties Computed from Structure]
Molecular Weight349.79538 [g/mol]
Molecular FormulaC14H12ClN5O2S
XLogP2.7
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count3
Tautomer Count6
Exact Mass349.040023
MonoIsotopic Mass349.040023
Topological Polar Surface Area88.4
Heavy Atom Count23
Formal Charge0
Complexity531
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: 6-[1-(3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]sulfanyl-2H-1,2,
4-triazine-3,5-dione
Canonical SMILES: CC1=C(C(=NN1C2=CC(=CC=C2)Cl)C)SC3=NNC(=O)NC3=O
InChI: InChI=1/C14H12ClN5O2S/c1-7-11(23-13-12(21)16-14(22)18-17-13)8(2)20(19-7)
10-5-3-4-9(15)6-10/h3-6H,1-2H3,(H2,16,18,21,22)/f/h16,18H

 
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