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Oprea1_556573,Oprea1_837173,ASN 02240813, 2-[[4-(3-chlorophenyl)-5-(ph

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摘 要:Oprea1_556573,Oprea1_837173,ASN 02240813, 2-[[4-(3-chlorophenyl)-5-(phenylmethyl)-1,2,,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide,Canonical SMILES: CC1=CN=C(S1)NC(=O)CSC2=NN=C(N2C3=CC(=CC=C3)Cl)CC4=CC=CC=C4,InChI: InChI=1/C21H18C
[Synonyms]
Oprea1_556573
Oprea1_837173
ASN 02240813

[Structure]
Oprea1_556573,Oprea1_837173,ASN 02240813, 2-[[4-(3-chlorophenyl)-5-(ph

[ Properties Computed from Structure]
Molecular Weight455.98352 [g/mol]
Molecular FormulaC21H18ClN5OS2
XLogP5
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count3
Exact Mass455.064129
MonoIsotopic Mass455.064129
Topological Polar Surface Area72.7
Heavy Atom Count30
Formal Charge0
Complexity568
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-(3-chlorophenyl)-5-(phenylmethyl)-1,2,
4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
Canonical SMILES: CC1=CN=C(S1)NC(=O)CSC2=NN=C(N2C3=CC(=CC=C3)Cl)CC4=CC=CC=C4
InChI: InChI=1/C21H18ClN5OS2/c1-14-12-23-20(30-14)24-19(28)13-29-21-26-25-18
(10-15-6-3-2-4-7-15)27(21)17-9-5-8-16(22)11-17/h2-9,11-12H,10,13H2,1H3,
(H,23,24,28)/f/h24H

 
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