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ZINC00924666,ASN 02993483, 4-methoxy-N'-[2-[[4-methyl-5-(3-methylpheny

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摘 要:ZINC00924666,ASN 02993483, 4-methoxy-N'-[2-[[4-methyl-5-(3-methylphenyl)-1,2,,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide,Canonical SMILES: CC1=CC=CC(=C1)C2=NN=C(N2C)SCC(=O)NNC(=O)C3=CC=C(C=C3)OC,InChI: InChI=1/C20H21N5O3S/c1-13-5-4-6-15(11-13)18-2
[Synonyms]
ZINC00924666
ASN 02993483

[Structure]
ZINC00924666,ASN 02993483, 4-methoxy-N'-[2-[[4-methyl-5-(3-methylpheny

[ Properties Computed from Structure]
Molecular Weight411.47744 [g/mol]
Molecular FormulaC20H21N5O3S
XLogP4.9
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count6
Tautomer Count4
Exact Mass411.13651
MonoIsotopic Mass411.13651
Topological Polar Surface Area98.1
Heavy Atom Count29
Formal Charge0
Complexity558
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: 4-methoxy-N'-[2-[[4-methyl-5-(3-methylphenyl)-1,2,
4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
Canonical SMILES: CC1=CC=CC(=C1)C2=NN=C(N2C)SCC(=O)NNC(=O)C3=CC=C(C=C3)OC
InChI: InChI=1/C20H21N5O3S/c1-13-5-4-6-15(11-13)18-22-24-20(25(18)2)29-12-17
(26)21-23-19(27)14-7-9-16(28-3)10-8-14/h4-11H,12H2,1-3H3,(H,21,26)(H,23,
27)/f/h21,23H

 
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