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ZINC00640319,BAS 08197083,AO-081/42645657, 2-[(4-cyclohexyl-5-methyl-1

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摘 要:ZINC00640319,BAS 08197083,AO-081/42645657, 2-[(4-cyclohexyl-5-methyl-1,2,,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide,Canonical SMILES: CCOC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3CCCCC3)C,InChI: InChI=1/C19H26N4O2S/c1-3-25-17-11-9-15(10-12-17)20-18
[Synonyms]
ZINC00640319
BAS 08197083
AO-081/42645657

[Structure]
ZINC00640319,BAS 08197083,AO-081/42645657, 2-[(4-cyclohexyl-5-methyl-1

[ Properties Computed from Structure]
Molecular Weight374.50034 [g/mol]
Molecular FormulaC19H26N4O2S
XLogP5
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count2
Exact Mass374.177647
MonoIsotopic Mass374.177647
Topological Polar Surface Area69
Heavy Atom Count26
Formal Charge0
Complexity439
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-[(4-cyclohexyl-5-methyl-1,2,
4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
Canonical SMILES: CCOC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3CCCCC3)C
InChI: InChI=1/C19H26N4O2S/c1-3-25-17-11-9-15(10-12-17)20-18(24)13-26-19-22-21-
14(2)23(19)16-7-5-4-6-8-16/h9-12,16H,3-8,13H2,1-2H3,(H,20,24)/f/h20H

 
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