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methyl,2-[[2-[[5-(4-hydroxyphenyl)-4-(phenylmethyl)-1,2,,4-triazol-3-

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摘 要: methyl,2-[[2-[[5-(4-hydroxyphenyl)-4-(phenylmethyl)-1,2,,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate,Canonical SMILES: COC(=O)C1=CC=CC=C1NC(=O)CSC2=NN=C(N2CC3=CC=CC=C3)C4=CC=C(C=C4)O,InChI: InChI=1/C25H22N4O4S/c1-33-24(32)20-9-5-6-10-21(20)26-22(3
[Synonyms]

[Structure]
 methyl,2-[[2-[[5-(4-hydroxyphenyl)-4-(phenylmethyl)-1,2,,4-triazol-3-

[ Properties Computed from Structure]
Molecular Weight474.53158 [g/mol]
Molecular FormulaC25H22N4O4S
XLogP6.2
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count9
Tautomer Count9
Exact Mass474.136176
MonoIsotopic Mass474.136176
Topological Polar Surface Area106
Heavy Atom Count34
Formal Charge0
Complexity669
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: methyl
2-[[2-[[5-(4-hydroxyphenyl)-4-(phenylmethyl)-1,2,
4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
Canonical SMILES: COC(=O)C1=CC=CC=C1NC(=O)CSC2=NN=C(N2CC3=CC=CC=C3)C4=CC=C(C=C4)O
InChI: InChI=1/C25H22N4O4S/c1-33-24(32)20-9-5-6-10-21(20)26-22(31)16-34-25-28-
27-23(18-11-13-19(30)14-12-18)29(25)15-17-7-3-2-4-8-17/h2-14,30H,
15-16H2,1H3,(H,26,31)/f/h26H

 
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