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ZINC00917630,ASN 02254822, N-(4-chlorophenyl)-2-[[4-methyl-5-[[(4-meth

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摘 要:ZINC00917630,ASN 02254822, N-(4-chlorophenyl)-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=CC=C(C=C3)Cl,InChI: InChI=1/C19H20ClN5OS/c1-13-3-7-15(8-4-13)
[Synonyms]
ZINC00917630
ASN 02254822

[Structure]
ZINC00917630,ASN 02254822, N-(4-chlorophenyl)-2-[[4-methyl-5-[[(4-meth

[ Properties Computed from Structure]
Molecular Weight401.913 [g/mol]
Molecular FormulaC19H20ClN5OS
XLogP5
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count2
Exact Mass401.107709
MonoIsotopic Mass401.107709
Topological Polar Surface Area71.8
Heavy Atom Count27
Formal Charge0
Complexity469
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-chlorophenyl)-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=CC=C(C=C3)Cl
InChI: InChI=1/C19H20ClN5OS/c1-13-3-7-15(8-4-13)21-11-17-23-24-19(25(17)2)27-
12-18(26)22-16-9-5-14(20)6-10-16/h3-10,21H,11-12H2,1-2H3,(H,22,
26)/f/h22H

 
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