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ZINC00917671,ASN 02254861, N-(5-chloro-2-methylphenyl)-2-[[4-methyl-5-

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摘 要:ZINC00917671,ASN 02254861, N-(5-chloro-2-methylphenyl)-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)C,InChI: InChI=1/C20H22ClN5OS/c1-13-4-
[Synonyms]
ZINC00917671
ASN 02254861

[Structure]
ZINC00917671,ASN 02254861, N-(5-chloro-2-methylphenyl)-2-[[4-methyl-5-

[ Properties Computed from Structure]
Molecular Weight415.93958 [g/mol]
Molecular FormulaC20H22ClN5OS
XLogP5.2
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count2
Exact Mass415.123359
MonoIsotopic Mass415.123359
Topological Polar Surface Area71.8
Heavy Atom Count28
Formal Charge0
Complexity505
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-methylphenyl)-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)C
InChI: InChI=1/C20H22ClN5OS/c1-13-4-8-16(9-5-13)22-11-18-24-25-20(26(18)3)28-
12-19(27)23-17-10-15(21)7-6-14(17)2/h4-10,22H,11-12H2,1-3H3,(H,23,
27)/f/h23H

 
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