3-[5-oxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid

C17H20N4O4S — CID 135686439

IUPAC3-[5-oxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESCc1cc(C)c(NC(=O)CSc2nnc(CCC(=O)O)c(=O)[nH]2)c(C)c1
InChIInChI=1S/C17H20N4O4S/c1-9-6-10(2)15(11(3)7-9)18-13(22)8-26-17-19-16(25)12(20-21-17)4-5-14(23)24/h6-7H,4-5,8H2,1-3H3,(H,18,22)(H,23,24)(H,19,21,25)
InChIKeyROONCGVCVUSDJI-UHFFFAOYSA-N
MW376.44 g/mol
LogP1.84
Rot. Bonds7

About 3-[5-oxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid

3-[5-oxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 135686439) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 3-[5-oxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-oxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid
PubChem CID135686439
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name3-[5-oxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESCc1cc(C)c(NC(=O)CSc2nnc(CCC(=O)O)c(=O)[nH]2)c(C)c1
InChIInChI=1S/C17H20N4O4S/c1-9-6-10(2)15(11(3)7-9)18-13(22)8-26-17-19-16(25)12(20-21-17)4-5-14(23)24/h6-7H,4-5,8H2,1-3H3,(H,18,22)(H,23,24)(H,19,21,25)
InChIKeyROONCGVCVUSDJI-UHFFFAOYSA-N
XLogP1.84
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[5-oxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[6-(4-hydroxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 135777311
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
CID 135812279
3-[5-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135760282
3-[5-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135560925
3-[3-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135793989
2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 860054
2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 135690601
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-phenylacetamide
CID 135441944
2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 135969530
2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 135561663
N-(2-chloro-4,6-dimethylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 136686058
3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
CID 135686430

Frequently Asked Questions

What is the IUPAC name of 3-[5-oxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[5-oxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid (CID 135686439) is 3-[5-oxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[5-oxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[5-oxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid is Cc1cc(C)c(NC(=O)CSc2nnc(CCC(=O)O)c(=O)[nH]2)c(C)c1.
What is the InChIKey of 3-[5-oxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is ROONCGVCVUSDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-9-6-10(2)15(11(3)7-9)18-13(22)8-26-17-19-16(25)12(20-21-17)4-5-14(23)24/h6-7H,4-5,8H2,1-3H3,(H,18,22)(H,23,24)(H,19,21,25).
What are the key properties of 3-[5-oxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid?
3-[5-oxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 376.44 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-oxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 135686439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).