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(2R)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,,4-triazol-3-yl]

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摘 要: (2R)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide,Canonical SMILES: CC1=CC=C(C=C1)NC(=O)C(C)SC2=NN=C(N2C3=CC=C(C=C3)OC)C4=CC=CC=C4OC,Isomeric SMILES: CC1=CC=C(C=C1)NC(=O)[C@@H](C)SC2=NN=C(N2
[Synonyms]

[Structure]
 (2R)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,,4-triazol-3-yl]

[ Properties Computed from Structure]
Molecular Weight474.57464 [g/mol]
Molecular FormulaC26H26N4O3S
XLogP6.7
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count8
Tautomer Count2
Exact Mass474.172561
MonoIsotopic Mass474.172561
Topological Polar Surface Area78.3
Heavy Atom Count34
Formal Charge0
Complexity640
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2R)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,
4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
Canonical SMILES: CC1=CC=C(C=C1)NC(=O)C(C)SC2=NN=C(N2C3=CC=C(C=C3)OC)C4=CC=CC=C4OC
Isomeric SMILES: CC1=CC=C(C=C1)NC(=O)[C@@H](C)SC2=NN=C(N2C3=CC=C(C=C3)OC)C4=CC=CC=C4OC
InChI: InChI=1/C26H26N4O3S/c1-17-9-11-19(12-10-17)27-25(31)18(2)34-26-29-28-24
(22-7-5-6-8-23(22)33-4)30(26)20-13-15-21(32-3)16-14-20/h5-16,18H,1-4H3,
(H,27,31)/t18-/m1/s1/f/h27H

 
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