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ZINC00880969,ASN 03430958, 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,,4-tri

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摘 要:ZINC00880969,ASN 03430958, 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,,4-triazol-3-yl]sulfanyl]-N-(5-propan-2-yl-1,3,,4-thiadiazol-2-yl)acetamide,Canonical SMILES: CC(C)C1=NN=C(S1)NC(=O)CSC2=NN=C(N2C)C3=CC=C(C=C3)OC,InChI: InChI=1/C17H20N6O2S2/c1-10(2)15-2
[Synonyms]
ZINC00880969
ASN 03430958

[Structure]
ZINC00880969,ASN 03430958, 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,,4-tri

[ Properties Computed from Structure]
Molecular Weight404.5097 [g/mol]
Molecular FormulaC17H20N6O2S2
XLogP4.5
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count7
Tautomer Count3
Exact Mass404.108915
MonoIsotopic Mass404.108915
Topological Polar Surface Area94.8
Heavy Atom Count27
Formal Charge0
Complexity492
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: 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,
4-triazol-3-yl]sulfanyl]-N-(5-propan-2-yl-1,3,
4-thiadiazol-2-yl)acetamide
Canonical SMILES: CC(C)C1=NN=C(S1)NC(=O)CSC2=NN=C(N2C)C3=CC=C(C=C3)OC
InChI: InChI=1/C17H20N6O2S2/c1-10(2)15-20-21-16(27-15)18-13(24)9-26-17-22-19-14
(23(17)3)11-5-7-12(25-4)8-6-11/h5-8,10H,9H2,1-4H3,(H,18,21,24)/f/h18H

 
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