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Oprea1_835881,ASN 03069094, 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4

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摘 要:Oprea1_835881,ASN 03069094, 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide,Canonical SMILES: CC1=C(C(=CC=C1)NC(=O)CSC2=NN=C(N2C)COC3=CC(=C(C=C3)Cl)C)C,InChI: InChI=1/C21H23ClN4O2S/c1-13
[Synonyms]
Oprea1_835881
ASN 03069094

[Structure]
Oprea1_835881,ASN 03069094, 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4

[ Properties Computed from Structure]
Molecular Weight430.95092 [g/mol]
Molecular FormulaC21H23ClN4O2S
XLogP5.7
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count2
Exact Mass430.123024
MonoIsotopic Mass430.123024
Topological Polar Surface Area69
Heavy Atom Count29
Formal Charge0
Complexity543
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-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,
4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
Canonical SMILES: CC1=C(C(=CC=C1)NC(=O)CSC2=NN=C(N2C)COC3=CC(=C(C=C3)Cl)C)C
InChI: InChI=1/C21H23ClN4O2S/c1-13-6-5-7-18(15(13)3)23-20(27)12-29-21-25-24-19
(26(21)4)11-28-16-8-9-17(22)14(2)10-16/h5-10H,11-12H2,1-4H3,(H,23,
27)/f/h23H

 
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