3-[4-amino-5-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazin-6-yl]propanoic acid

C15H14F3N5O4S — CID 16823531

IUPAC3-[4-amino-5-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazin-6-yl]propanoic acid
SMILESNn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc(CCC(=O)O)c1=O
InChIInChI=1S/C15H14F3N5O4S/c16-15(17,18)8-2-1-3-9(6-8)20-11(24)7-28-14-22-21-10(4-5-12(25)26)13(27)23(14)19/h1-3,6H,4-5,7,19H2,(H,20,24)(H,25,26)
InChIKeyAWLIMLKXINEDAH-UHFFFAOYSA-N
MW417.37 g/mol
LogP1.12
Rot. Bonds7

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

3-[4-amino-5-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 16823531) has the molecular formula C15H14F3N5O4S and a molecular weight of 417.37 g/mol. Its IUPAC name is 3-[4-amino-5-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-amino-5-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazin-6-yl]propanoic acid
PubChem CID16823531
Molecular FormulaC15H14F3N5O4S
Molecular Weight417.37 g/mol
Exact Mass417.07
IUPAC Name3-[4-amino-5-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazin-6-yl]propanoic acid
SMILESNn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc(CCC(=O)O)c1=O
InChIInChI=1S/C15H14F3N5O4S/c16-15(17,18)8-2-1-3-9(6-8)20-11(24)7-28-14-22-21-10(4-5-12(25)26)13(27)23(14)19/h1-3,6H,4-5,7,19H2,(H,20,24)(H,25,26)
InChIKeyAWLIMLKXINEDAH-UHFFFAOYSA-N
XLogP1.12
TPSA140.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-{5-Oxo-3-[({[3-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]-4,5-dihydro-1,2,4-triazin-6-yl}propanoic acid
CID 135433191
3-[3-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135465126
3-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-oxo-2H-1,2,4-triazin-6-yl]propanoic acid
CID 135465125
3-(5-Oxo-3-((2-oxo-2-(p-tolylamino)ethyl)thio)-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid
CID 135506722
3-(3-((2-((2-Fluorophenyl)amino)-2-oxoethyl)thio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid
CID 135686441
3-[4-Amino-3-({2-[(3-methylphenyl)amino]-2-oxoethyl}sulfanyl)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]propanoic acid
CID 2714711
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2049756
3-(4-Amino-5-oxo-3-((2-oxo-2-((2-(trifluoromethyl)phenyl)amino)ethyl)thio)-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid
CID 16823530
3-[3-({2-[(3-Fluorophenyl)amino]-2-oxoethyl}sulfanyl)-5-hydroxy-1,2,4-triazin-6-yl]propanoic acid
CID 135686437
3-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
CID 135777919
3-[4-Amino-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate
CID 7590476
3-[4-Amino-3-({2-[(3-fluorophenyl)amino]-2-oxoethyl}sulfanyl)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]propanoic acid
CID 7590477

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[4-amino-5-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazin-6-yl]propanoic acid (CID 16823531) is 3-[4-amino-5-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[4-amino-5-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[4-amino-5-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazin-6-yl]propanoic acid is Nn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc(CCC(=O)O)c1=O.
What is the InChIKey of 3-[4-amino-5-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is AWLIMLKXINEDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O4S/c16-15(17,18)8-2-1-3-9(6-8)20-11(24)7-28-14-22-21-10(4-5-12(25)26)13(27)23(14)19/h1-3,6H,4-5,7,19H2,(H,20,24)(H,25,26).
What are the key properties of 3-[4-amino-5-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazin-6-yl]propanoic acid?
3-[4-amino-5-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 417.37 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 16823531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).