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ZINC00933554 (2S)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,,4-tria

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摘 要:ZINC00933554 (2S)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one,Canonical SMILES: CC1=CC=C(C=C1)OCC2=NN=C(N2C)SC3CCC4=CC=CC=C4C3=O,Isomeric SMILES: CC1=CC=C(C=C1)OCC2=NN=C(N2C)S[C@H]3CCC4=CC=CC
[Synonyms]
ZINC00933554
[Structure]
ZINC00933554 (2S)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,,4-tria

[ Properties Computed from Structure]
Molecular Weight379.47534 [g/mol]
Molecular FormulaC21H21N3O2S
XLogP5.3
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count5
Tautomer Count2
Exact Mass379.135448
MonoIsotopic Mass379.135448
Topological Polar Surface Area57
Heavy Atom Count27
Formal Charge0
Complexity512
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: (2S)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,
4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one
Canonical SMILES: CC1=CC=C(C=C1)OCC2=NN=C(N2C)SC3CCC4=CC=CC=C4C3=O
Isomeric SMILES: CC1=CC=C(C=C1)OCC2=NN=C(N2C)S[C@H]3CCC4=CC=CC=C4C3=O
InChI: InChI=1/C21H21N3O2S/c1-14-7-10-16(11-8-14)26-13-19-22-23-21(24(19)2)27-
18-12-9-15-5-3-4-6-17(15)20(18)25/h3-8,10-11,18H,9,12-13H2,
1-2H3/t18-/m0/s1

 
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