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ZINC00930589,ASN 04428995, N-(4-aminophenyl)-2-[[5-[[(4-methoxyphenyl)

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摘 要:ZINC00930589,ASN 04428995, N-(4-aminophenyl)-2-[[5-[[(4-methoxyphenyl)amino]methyl]-4-phenyl-1,2,,4-triazol-3-yl]sulfanyl]acetamide,Canonical SMILES: COC1=CC=C(C=C1)NCC2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=CC=C(C=C4)N,InChI: InChI=1/C24H24N6O2S/c1-32-21-13
[Synonyms]
ZINC00930589
ASN 04428995

[Structure]
ZINC00930589,ASN 04428995, N-(4-aminophenyl)-2-[[5-[[(4-methoxyphenyl)

[ Properties Computed from Structure]
Molecular Weight460.55136 [g/mol]
Molecular FormulaC24H24N6O2S
XLogP4.2
H-Bond Donor3
H-Bond Acceptor7
Rotatable Bond Count9
Tautomer Count2
Exact Mass460.168145
MonoIsotopic Mass460.168145
Topological Polar Surface Area107
Heavy Atom Count33
Formal Charge0
Complexity592
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: N-(4-aminophenyl)-2-[[5-[[(4-methoxyphenyl)amino]methyl]-4-phenyl-1,2,
4-triazol-3-yl]sulfanyl]acetamide
Canonical SMILES: COC1=CC=C(C=C1)NCC2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=CC=C(C=C4)N
InChI: InChI=1/C24H24N6O2S/c1-32-21-13-11-18(12-14-21)26-15-22-28-29-24(30(22)
20-5-3-2-4-6-20)33-16-23(31)27-19-9-7-17(25)8-10-19/h2-14,26H,15-16,
25H2,1H3,(H,27,31)/f/h27H

 
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