4-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one

C17H19F3N6O2S — CID 43034780

IUPAC4-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
SMILESCC(C)Cn1nnnc1SC(C)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C17H19F3N6O2S/c1-9(2)7-26-16(22-23-24-26)29-10(3)15(28)25-8-14(27)21-12-6-11(17(18,19)20)4-5-13(12)25/h4-6,9-10H,7-8H2,1-3H3,(H,21,27)
InChIKeyJRJBHBNYQYNIRZ-UHFFFAOYSA-N
MW428.44 g/mol
LogP2.81
Rot. Bonds5

About 4-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one

4-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one (PubChem CID 43034780) has the molecular formula C17H19F3N6O2S and a molecular weight of 428.44 g/mol. Its IUPAC name is 4-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
PubChem CID43034780
Molecular FormulaC17H19F3N6O2S
Molecular Weight428.44 g/mol
Exact Mass428.12
IUPAC Name4-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
SMILESCC(C)Cn1nnnc1SC(C)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C17H19F3N6O2S/c1-9(2)7-26-16(22-23-24-26)29-10(3)15(28)25-8-14(27)21-12-6-11(17(18,19)20)4-5-13(12)25/h4-6,9-10H,7-8H2,1-3H3,(H,21,27)
InChIKeyJRJBHBNYQYNIRZ-UHFFFAOYSA-N
XLogP2.81
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one with MolForge

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Related Compounds

4-[2-(3-methylphenyl)sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 60594286
4-[2-(1,3-thiazol-2-ylsulfanyl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 51124557
6-methyl-2-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 46625279
4-(2-piperidin-1-ylpropanoyl)-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 51224456
3-[methyl-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]amino]propanoic acid
CID 119911883
4-[(2S)-2-(4-hydroxypiperidin-1-yl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 39983125
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,4-dimethoxybenzoate
CID 55417682
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,5-difluorobenzoate
CID 55420603
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2-(4-acetylphenoxy)propanoate
CID 43014983
4-[2-[ethyl(thiophen-2-ylmethyl)amino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 112796945
4-(4-chlorobenzoyl)-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 18531940
2-[4-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 43036057

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one (CID 43034780) is 4-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one is CC(C)Cn1nnnc1SC(C)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 4-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
The InChIKey is JRJBHBNYQYNIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6O2S/c1-9(2)7-26-16(22-23-24-26)29-10(3)15(28)25-8-14(27)21-12-6-11(17(18,19)20)4-5-13(12)25/h4-6,9-10H,7-8H2,1-3H3,(H,21,27).
What are the key properties of 4-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
4-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one has a molecular weight of 428.44 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 43034780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).