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2-[[5-(4-hydroxyphenyl)-4-(phenylmethyl)-1,2,,4-triazol-3-yl]sulfanyl

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摘 要: 2-[[5-(4-hydroxyphenyl)-4-(phenylmethyl)-1,2,,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide,Canonical SMILES: C1=CC=C(C=C1)CN2C(=NN=C2SCC(=O)NC3=CC(=CC=C3)[N+](=O)[O-])C4=CC=C(C=C4)O,InChI: InChI=1/C23H19N5O4S/c29-20-11-9-17(10-12-20)22-25-26-
[Synonyms]

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

[ Properties Computed from Structure]
Molecular Weight461.49306 [g/mol]
Molecular FormulaC23H19N5O4S
XLogP5.7
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count7
Tautomer Count6
Exact Mass461.115775
MonoIsotopic Mass461.115775
Topological Polar Surface Area123
Heavy Atom Count33
Formal Charge0
Complexity651
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-[[5-(4-hydroxyphenyl)-4-(phenylmethyl)-1,2,
4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
Canonical SMILES: C1=CC=C(C=C1)CN2C(=NN=C2SCC(=O)NC3=CC(=CC=C3)[N+](=O)[O-])C4=CC=C(C=C4)O
InChI: InChI=1/C23H19N5O4S/c29-20-11-9-17(10-12-20)22-25-26-23(27(22)14-16-5-2-
1-3-6-16)33-15-21(30)24-18-7-4-8-19(13-18)28(31)32/h1-13,29H,14-15H2,(H,
24,30)/f/h24H

 
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