3,3-dimethyl-4-[(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one

C17H18F3N5O2S — CID 8937794

IUPAC3,3-dimethyl-4-[(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one
SMILESC[C@@H](Sc1nnc(C(F)(F)F)n1C)C(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C17H18F3N5O2S/c1-9(28-15-23-22-13(24(15)4)17(18,19)20)12(26)25-11-8-6-5-7-10(11)21-14(27)16(25,2)3/h5-9H,1-4H3,(H,21,27)/t9-/m1/s1
InChIKeyUXVUMPLJJQJJFN-SECBINFHSA-N
MW413.43 g/mol
LogP3.08
Rot. Bonds3

About 3,3-dimethyl-4-[(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one

3,3-dimethyl-4-[(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one (PubChem CID 8937794) has the molecular formula C17H18F3N5O2S and a molecular weight of 413.43 g/mol. Its IUPAC name is 3,3-dimethyl-4-[(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one
PubChem CID8937794
Molecular FormulaC17H18F3N5O2S
Molecular Weight413.43 g/mol
Exact Mass413.11
IUPAC Name3,3-dimethyl-4-[(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one
SMILESC[C@@H](Sc1nnc(C(F)(F)F)n1C)C(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C17H18F3N5O2S/c1-9(28-15-23-22-13(24(15)4)17(18,19)20)12(26)25-11-8-6-5-7-10(11)21-14(27)16(25,2)3/h5-9H,1-4H3,(H,21,27)/t9-/m1/s1
InChIKeyUXVUMPLJJQJJFN-SECBINFHSA-N
XLogP3.08
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3,3-dimethyl-4-[(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-[(2R)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 8889349
3,3-dimethyl-4-[2-(2-methylphenyl)sulfanylpropanoyl]-1H-quinoxalin-2-one
CID 60561671
3,3-dimethyl-4-[(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one
CID 8890367
4-[(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 9440399
4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 55419533
4-[(2S)-2-(1-cyclopropylimidazol-2-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 51491481
4-[(2S)-2-(1-benzylimidazol-2-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 9292330
4-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 24500649
4-[2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 24579146
4-[2-[(3-chloro-2-pyridinyl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 24601973
4-[(2R)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 41210631
4-[2-(2-hydroxyethylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 167787193

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one?
The IUPAC name of 3,3-dimethyl-4-[(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one (CID 8937794) is 3,3-dimethyl-4-[(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3,3-dimethyl-4-[(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one is C[C@@H](Sc1nnc(C(F)(F)F)n1C)C(=O)N1c2ccccc2NC(=O)C1(C)C.
What is the InChIKey of 3,3-dimethyl-4-[(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one?
The InChIKey is UXVUMPLJJQJJFN-SECBINFHSA-N. The full InChI is InChI=1S/C17H18F3N5O2S/c1-9(28-15-23-22-13(24(15)4)17(18,19)20)12(26)25-11-8-6-5-7-10(11)21-14(27)16(25,2)3/h5-9H,1-4H3,(H,21,27)/t9-/m1/s1.
What are the key properties of 3,3-dimethyl-4-[(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one?
3,3-dimethyl-4-[(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one has a molecular weight of 413.43 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 8937794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).