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ASN 03205352 1-(5-chloro-2-methoxyphenyl)-2-[[5-(phenoxymethyl)-4-(phe

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摘 要:ASN 03205352 1-(5-chloro-2-methoxyphenyl)-2-[[5-(phenoxymethyl)-4-(phenylmethyl)-1,2,,4-triazol-3-yl]sulfanyl]ethanone,Canonical SMILES: COC1=C(C=C(C=C1)Cl)C(=O)CSC2=NN=C(N2CC3=CC=CC=C3)COC4=CC=CC=C4,InChI: InChI=1/C25H22ClN3O3S/c1-31-23-13-12-19(26)
[Synonyms]
ASN 03205352
[Structure]
ASN 03205352 1-(5-chloro-2-methoxyphenyl)-2-[[5-(phenoxymethyl)-4-(phe

[ Properties Computed from Structure]
Molecular Weight479.97848 [g/mol]
Molecular FormulaC25H22ClN3O3S
XLogP7
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count10
Tautomer Count2
Exact Mass479.10704
MonoIsotopic Mass479.10704
Topological Polar Surface Area66.2
Heavy Atom Count33
Formal Charge0
Complexity603
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: 1-(5-chloro-2-methoxyphenyl)-2-[[5-(phenoxymethyl)-4-(phenylmethyl)-1,2,
4-triazol-3-yl]sulfanyl]ethanone
Canonical SMILES: COC1=C(C=C(C=C1)Cl)C(=O)CSC2=NN=C(N2CC3=CC=CC=C3)COC4=CC=CC=C4
InChI: InChI=1/C25H22ClN3O3S/c1-31-23-13-12-19(26)14-21(23)22(30)17-33-25-28-
27-24(16-32-20-10-6-3-7-11-20)29(25)15-18-8-4-2-5-9-18/h2-14H,15-17H2,
1H3

 
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