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ASN 02254856 N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-[[(4-methylph

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摘 要:ASN 02254856 N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-[[(4-methylphenyl)amino],methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide,Canonical SMILES: CC1=CC=C(C=C1)NCC2=NN=C(N2C)SCC(=O)NC3=C(C=CC(=C3)Cl)OC,InChI: InChI=1/C20H22ClN5O2S/c1-13-4-7-15(8-5-13
[Synonyms]
ASN 02254856
[Structure]
ASN 02254856 N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-[[(4-methylph

[ Properties Computed from Structure]
Molecular Weight431.93898 [g/mol]
Molecular FormulaC20H22ClN5O2S
XLogP4.9
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count8
Tautomer Count2
Exact Mass431.118273
MonoIsotopic Mass431.118273
Topological Polar Surface Area81.1
Heavy Atom Count29
Formal Charge0
Complexity523
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-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-[[(4-methylphenyl)amino]
methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
Canonical SMILES: CC1=CC=C(C=C1)NCC2=NN=C(N2C)SCC(=O)NC3=C(C=CC(=C3)Cl)OC
InChI: InChI=1/C20H22ClN5O2S/c1-13-4-7-15(8-5-13)22-11-18-24-25-20(26(18)2)29-
12-19(27)23-16-10-14(21)6-9-17(16)28-3/h4-10,22H,11-12H2,1-3H3,(H,23,
27)/f/h23H

 
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