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ASN 02325217 2-[[4-(4-chlorophenyl)-5-[[(4-methoxyphenyl)amino]methyl]

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摘 要:ASN 02325217 2-[[4-(4-chlorophenyl)-5-[[(4-methoxyphenyl)amino]methyl]-1,2,,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide,Canonical SMILES: CC1=CC(=CC=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)CNC4=CC=C(C=C4)OC,InChI: InChI=1/C25H24ClN5O2S/c1-17-4-
[Synonyms]
ASN 02325217
[Structure]
ASN 02325217 2-[[4-(4-chlorophenyl)-5-[[(4-methoxyphenyl)amino]methyl]

[ Properties Computed from Structure]
Molecular Weight494.00836 [g/mol]
Molecular FormulaC25H24ClN5O2S
XLogP6.5
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count9
Tautomer Count2
Exact Mass493.133923
MonoIsotopic Mass493.133923
Topological Polar Surface Area81.1
Heavy Atom Count34
Formal Charge0
Complexity630
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-[[4-(4-chlorophenyl)-5-[[(4-methoxyphenyl)amino]methyl]-1,2,
4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
Canonical SMILES: CC1=CC(=CC=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)CNC4=CC=C(C=C4)OC
InChI: InChI=1/C25H24ClN5O2S/c1-17-4-3-5-20(14-17)28-24(32)16-34-25-30-29-23(31
(25)21-10-6-18(26)7-11-21)15-27-19-8-12-22(33-2)13-9-19/h3-14,27H,
15-16H2,1-2H3,(H,28,32)/f/h28H

 
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