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ZINC00925347,BAS 02324983,ST5424571, 1-(4-chlorophenyl)-2-[[4-methyl-5

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摘 要:ZINC00925347,BAS 02324983,ST5424571, 1-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,,4-triazol-3-yl]sulfanyl]ethanone,Canonical SMILES: CC1=CC=CC(=C1)C2=NN=C(N2C)SCC(=O)C3=CC=C(C=C3)Cl,InChI: InChI=1/C18H16ClN3OS/c1-12-4-3-5-14(10-12)17-20-21
[Synonyms]
ZINC00925347
BAS 02324983
ST5424571

[Structure]
ZINC00925347,BAS 02324983,ST5424571, 1-(4-chlorophenyl)-2-[[4-methyl-5

[ Properties Computed from Structure]
Molecular Weight357.85714 [g/mol]
Molecular FormulaC18H16ClN3OS
XLogP6.2
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count2
Exact Mass357.070261
MonoIsotopic Mass357.070261
Topological Polar Surface Area47.8
Heavy Atom Count24
Formal Charge0
Complexity431
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: 1-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,
4-triazol-3-yl]sulfanyl]ethanone
Canonical SMILES: CC1=CC=CC(=C1)C2=NN=C(N2C)SCC(=O)C3=CC=C(C=C3)Cl
InChI: InChI=1/C18H16ClN3OS/c1-12-4-3-5-14(10-12)17-20-21-18(22(17)2)24-11-16
(23)13-6-8-15(19)9-7-13/h3-10H,11H2,1-2H3

 
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