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ZINC00881607 2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,,4-triazol-3-

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摘 要:ZINC00881607 2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide,Canonical SMILES: CCC1=CC=C(C=C1)OCC2=NN=C(N2C)SCC(=O)NCC3CCCO3,Isomeric SMILES: CCC1=CC=C(C=C1)OCC2=NN=C(N2C)SCC(=O)NC[C@H]3CCCO
[Synonyms]
ZINC00881607
[Structure]
ZINC00881607 2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,,4-triazol-3-

[ Properties Computed from Structure]
Molecular Weight390.49974 [g/mol]
Molecular FormulaC19H26N4O3S
XLogP3.9
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count9
Tautomer Count2
Exact Mass390.172561
MonoIsotopic Mass390.172561
Topological Polar Surface Area78.3
Heavy Atom Count27
Formal Charge0
Complexity462
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: 2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,
4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
Canonical SMILES: CCC1=CC=C(C=C1)OCC2=NN=C(N2C)SCC(=O)NCC3CCCO3
Isomeric SMILES: CCC1=CC=C(C=C1)OCC2=NN=C(N2C)SCC(=O)NC[C@H]3CCCO3
InChI: InChI=1/C19H26N4O3S/c1-3-14-6-8-15(9-7-14)26-12-17-21-22-19(23(17)2)27-
13-18(24)20-11-16-5-4-10-25-16/h6-9,16H,3-5,10-13H2,1-2H3,(H,20,
24)/t16-/m1/s1/f/h20H

 
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