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ASN 02563651 2-[[4-(3-chlorophenyl)-5-(2-methoxyphenyl)-1,2,,4-triazol

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摘 要:ASN 02563651 2-[[4-(3-chlorophenyl)-5-(2-methoxyphenyl)-1,2,,4-triazol-3-yl]sulfanyl]-1-phenylethanone,Canonical SMILES: COC1=CC=CC=C1C2=NN=C(N2C3=CC(=CC=C3)Cl)SCC(=O)C4=CC=CC=C4,InChI: InChI=1/C23H18ClN3O2S/c1-29-21-13-6-5-12-19(21)22-25-26-23(27(22
[Synonyms]
ASN 02563651
[Structure]
ASN 02563651 2-[[4-(3-chlorophenyl)-5-(2-methoxyphenyl)-1,2,,4-triazol

[ Properties Computed from Structure]
Molecular Weight435.92592 [g/mol]
Molecular FormulaC23H18ClN3O2S
XLogP7.2
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count2
Exact Mass435.080825
MonoIsotopic Mass435.080825
Topological Polar Surface Area57
Heavy Atom Count30
Formal Charge0
Complexity563
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-(2-methoxyphenyl)-1,2,
4-triazol-3-yl]sulfanyl]-1-phenylethanone
Canonical SMILES: COC1=CC=CC=C1C2=NN=C(N2C3=CC(=CC=C3)Cl)SCC(=O)C4=CC=CC=C4
InChI: InChI=1/C23H18ClN3O2S/c1-29-21-13-6-5-12-19(21)22-25-26-23(27(22)18-11-
7-10-17(24)14-18)30-15-20(28)16-8-3-2-4-9-16/h2-14H,15H2,1H3

 
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