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ZINC03536165 N-methyl-2-[(5-oxo-4-propyl-1H-1,2,,4-triazol-3-yl)sulfan

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摘 要:ZINC03536165 N-methyl-2-[(5-oxo-4-propyl-1H-1,2,,4-triazol-3-yl)sulfanyl]-N-phenylacetamide,Canonical SMILES: CCCN1C(=O)NN=C1SCC(=O)N(C)C2=CC=CC=C2,InChI: InChI=1/C14H18N4O2S/c1-3-9-18-13(20)15-16-14(18)21-10-12(19)17(2)11-7-5-,4-6-8-11/h4-8H,3,9-10H
[Synonyms]
ZINC03536165
[Structure]
ZINC03536165 N-methyl-2-[(5-oxo-4-propyl-1H-1,2,,4-triazol-3-yl)sulfan

[ Properties Computed from Structure]
Molecular Weight306.38332 [g/mol]
Molecular FormulaC14H18N4O2S
XLogP2.1
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count6
Tautomer Count2
Exact Mass306.115047
MonoIsotopic Mass306.115047
Topological Polar Surface Area65
Heavy Atom Count21
Formal Charge0
Complexity421
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: N-methyl-2-[(5-oxo-4-propyl-1H-1,2,
4-triazol-3-yl)sulfanyl]-N-phenylacetamide
Canonical SMILES: CCCN1C(=O)NN=C1SCC(=O)N(C)C2=CC=CC=C2
InChI: InChI=1/C14H18N4O2S/c1-3-9-18-13(20)15-16-14(18)21-10-12(19)17(2)11-7-5-
4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,15,20)/f/h15H

 
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