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BAS 03221885 N-(4-chlorophenyl)-2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,,4

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摘 要:BAS 03221885 N-(4-chlorophenyl)-2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,,4-triazol-3-yl)sulfanyl]acetamide,Canonical SMILES: C1CCC(CC1)N2C(=NN=C2SCC(=O)NC3=CC=C(C=C3)Cl)C4=CC=NC=C4,InChI: InChI=1/C21H22ClN5OS/c22-16-6-8-17(9-7-16)24-19(28)14-29-21-26-25-
[Synonyms]
BAS 03221885
[Structure]
BAS 03221885 N-(4-chlorophenyl)-2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,,4

[ Properties Computed from Structure]
Molecular Weight427.95028 [g/mol]
Molecular FormulaC21H22ClN5OS
XLogP5.7
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count2
Exact Mass427.123359
MonoIsotopic Mass427.123359
Topological Polar Surface Area72.7
Heavy Atom Count29
Formal Charge0
Complexity521
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: N-(4-chlorophenyl)-2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,
4-triazol-3-yl)sulfanyl]acetamide
Canonical SMILES: C1CCC(CC1)N2C(=NN=C2SCC(=O)NC3=CC=C(C=C3)Cl)C4=CC=NC=C4
InChI: InChI=1/C21H22ClN5OS/c22-16-6-8-17(9-7-16)24-19(28)14-29-21-26-25-20(15-
10-12-23-13-11-15)27(21)18-4-2-1-3-5-18/h6-13,18H,1-5,14H2,(H,24,
28)/f/h24H

 
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