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MLS000037132,ZINC00527271,SMR000036642,ST5422724,AP-501/43237231, 3-(3

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摘 要:MLS000037132,ZINC00527271,SMR000036642,ST5422724,AP-501/43237231, 3-(3-methylphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole,Canonical SMILES: CC1=CC=CC(=C1)C2=NN=C3N2N=C(S3)C4=CC=CC=C4,InChI: InChI=1/C16H12N4S/c1-11-6-5-9-13(10-11)14-17-18
[Synonyms]
MLS000037132
ZINC00527271
SMR000036642
ST5422724
AP-501/43237231

[Structure]
MLS000037132,ZINC00527271,SMR000036642,ST5422724,AP-501/43237231, 3-(3

[ Properties Computed from Structure]
Molecular Weight292.35828 [g/mol]
Molecular FormulaC16H12N4S
XLogP5.5
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count2
Exact Mass292.078267
MonoIsotopic Mass292.078267
Topological Polar Surface Area43.1
Heavy Atom Count21
Formal Charge0
Complexity360
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: 3-(3-methylphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Canonical SMILES: CC1=CC=CC(=C1)C2=NN=C3N2N=C(S3)C4=CC=CC=C4
InChI: InChI=1/C16H12N4S/c1-11-6-5-9-13(10-11)14-17-18-16-20(14)19-15(21-16)12-
7-3-2-4-8-12/h2-10H,1H3

 
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