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Oprea1_785550,ASN 02833474,2-(4-Benzyl-5-cyclohexyl-4H-[1,2,4]triazol-

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摘 要:Oprea1_785550,ASN 02833474,2-(4-Benzyl-5-cyclohexyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-m-tolyl-acetamide, 2-[[5-cyclohexyl-4-(phenylmethyl)-1,2,,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide,Canonical SMILES: CC1=CC(=CC=C1)NC(=O)CSC2=NN=C(N2CC3
[Synonyms]
Oprea1_785550
ASN 02833474
2-(4-Benzyl-5-cyclohexyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-m-tolyl-acetamide

[Structure]
Oprea1_785550,ASN 02833474,2-(4-Benzyl-5-cyclohexyl-4H-[1,2,4]triazol-

[ Properties Computed from Structure]
Molecular Weight420.57032 [g/mol]
Molecular FormulaC24H28N4OS
XLogP6.9
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count7
Tautomer Count2
Exact Mass420.198382
MonoIsotopic Mass420.198382
Topological Polar Surface Area59.8
Heavy Atom Count30
Formal Charge0
Complexity535
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-cyclohexyl-4-(phenylmethyl)-1,2,
4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
Canonical SMILES: CC1=CC(=CC=C1)NC(=O)CSC2=NN=C(N2CC3=CC=CC=C3)C4CCCCC4
InChI: InChI=1/C24H28N4OS/c1-18-9-8-14-21(15-18)25-22(29)17-30-24-27-26-23(20-
12-6-3-7-13-20)28(24)16-19-10-4-2-5-11-19/h2,4-5,8-11,14-15,20H,3,6-7,
12-13,16-17H2,1H3,(H,25,29)/f/h25H

 
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