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ASN 02563608 2-[[4-(3-chlorophenyl)-5-(2-methoxyphenyl)-1,2,,4-triazol

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摘 要:ASN 02563608 2-[[4-(3-chlorophenyl)-5-(2-methoxyphenyl)-1,2,,4-triazol-3-yl]sulfanyl]-N-phenylacetamide,Canonical SMILES: COC1=CC=CC=C1C2=NN=C(N2C3=CC(=CC=C3)Cl)SCC(=O)NC4=CC=CC=C4,InChI: InChI=1/C23H19ClN4O2S/c1-30-20-13-6-5-12-19(20)22-26-27-23(28(
[Synonyms]
ASN 02563608
[Structure]
ASN 02563608 2-[[4-(3-chlorophenyl)-5-(2-methoxyphenyl)-1,2,,4-triazol

[ Properties Computed from Structure]
Molecular Weight450.94056 [g/mol]
Molecular FormulaC23H19ClN4O2S
XLogP6.6
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count2
Exact Mass450.091724
MonoIsotopic Mass450.091724
Topological Polar Surface Area69
Heavy Atom Count31
Formal Charge0
Complexity580
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]-N-phenylacetamide
Canonical SMILES: COC1=CC=CC=C1C2=NN=C(N2C3=CC(=CC=C3)Cl)SCC(=O)NC4=CC=CC=C4
InChI: InChI=1/C23H19ClN4O2S/c1-30-20-13-6-5-12-19(20)22-26-27-23(28(22)18-11-
7-8-16(24)14-18)31-15-21(29)25-17-9-3-2-4-10-17/h2-14H,15H2,1H3,(H,25,
29)/f/h25H

 
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