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SPB 07012,ZINC00127404, 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3

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摘 要:SPB 07012,ZINC00127404, 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-thiophen-2-yl-1,2,,4-thiadiazole,Canonical SMILES: C1=CC=C(C=C1)C2=NC(=NN2)SC3=NC(=NS3)C4=CC=CS4,InChI: InChI=1/C14H9N5S3/c1-2-5-9(6-3-1)11-15-13(18-17-11)21-14-16-12(19-22-14),10
[Synonyms]
SPB 07012
ZINC00127404

[Structure]
SPB 07012,ZINC00127404, 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3

[ Properties Computed from Structure]
Molecular Weight343.44976 [g/mol]
Molecular FormulaC14H9N5S3
XLogP3.4
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count4
Tautomer Count3
Exact Mass343.002007
MonoIsotopic Mass343.002007
Topological Polar Surface Area67.4
Heavy Atom Count22
Formal Charge0
Complexity368
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: 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-thiophen-2-yl-1,2,
4-thiadiazole
Canonical SMILES: C1=CC=C(C=C1)C2=NC(=NN2)SC3=NC(=NS3)C4=CC=CS4
InChI: InChI=1/C14H9N5S3/c1-2-5-9(6-3-1)11-15-13(18-17-11)21-14-16-12(19-22-14)
10-7-4-8-20-10/h1-8H,(H,15,17,18)/f/h17H

 
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