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ZINC00917265 (2R)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,,4-triazol-3-yl]s

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摘 要:ZINC00917265 (2R)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide,Canonical SMILES: CCN1C(=NN=C1SC(C)C(=O)NC2=CC=CC3=CC=CC=C32)C4=CC(=CC=C4)C,Isomeric SMILES: CCN1C(=NN=C1S[C@H](C)C(=O)NC2=CC=CC3=CC=CC=C32)C4
[Synonyms]
ZINC00917265
[Structure]
ZINC00917265 (2R)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,,4-triazol-3-yl]s

[ Properties Computed from Structure]
Molecular Weight416.53856 [g/mol]
Molecular FormulaC24H24N4OS
XLogP7
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count6
Tautomer Count2
Exact Mass416.167082
MonoIsotopic Mass416.167082
Topological Polar Surface Area59.8
Heavy Atom Count30
Formal Charge0
Complexity575
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2R)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,
4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
Canonical SMILES: CCN1C(=NN=C1SC(C)C(=O)NC2=CC=CC3=CC=CC=C32)C4=CC(=CC=C4)C
Isomeric SMILES: CCN1C(=NN=C1S[C@H](C)C(=O)NC2=CC=CC3=CC=CC=C32)C4=CC(=CC=C4)C
InChI: InChI=1/C24H24N4OS/c1-4-28-22(19-12-7-9-16(2)15-19)26-27-24(28)30-17(3)
23(29)25-21-14-8-11-18-10-5-6-13-20(18)21/h5-15,17H,4H2,1-3H3,(H,25,
29)/t17-/m1/s1/f/h25H

 
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