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2-[[4-methyl-5-[(4-nitrophenoxy)methyl]-1,2,,4-triazol-3-yl]sulfanyl]

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摘 要: 2-[[4-methyl-5-[(4-nitrophenoxy)methyl]-1,2,,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide,Canonical SMILES: CN1C(=NN=C1SCC(=O)NCC2CCCO2)COC3=CC=C(C=C3)[N+](=O)[O-],Isomeric SMILES: CN1C(=NN=C1SCC(=O)NC[C@H]2CCCO2)COC3=CC=C(C=C3)[N+
[Synonyms]

[Structure]
 2-[[4-methyl-5-[(4-nitrophenoxy)methyl]-1,2,,4-triazol-3-yl]sulfanyl]

[ Properties Computed from Structure]
Molecular Weight407.44414 [g/mol]
Molecular FormulaC17H21N5O5S
XLogP2.9
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count8
Tautomer Count2
Exact Mass407.12634
MonoIsotopic Mass407.12634
Topological Polar Surface Area121
Heavy Atom Count28
Formal Charge0
Complexity529
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-[[4-methyl-5-[(4-nitrophenoxy)methyl]-1,2,
4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
Canonical SMILES: CN1C(=NN=C1SCC(=O)NCC2CCCO2)COC3=CC=C(C=C3)[N+](=O)[O-]
Isomeric SMILES: CN1C(=NN=C1SCC(=O)NC[C@H]2CCCO2)COC3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1/C17H21N5O5S/c1-21-15(10-27-13-6-4-12(5-7-13)22(24)25)19-20-17
(21)28-11-16(23)18-9-14-3-2-8-26-14/h4-7,14H,2-3,8-11H2,1H3,(H,18,
23)/t14-/m1/s1/f/h18H

 
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