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

C15H13F3N4O4S — CID 135433191

IUPAC3-[5-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESO=C(O)CCc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C15H13F3N4O4S/c16-15(17,18)8-2-1-3-9(6-8)19-11(23)7-27-14-20-13(26)10(21-22-14)4-5-12(24)25/h1-3,6H,4-5,7H2,(H,19,23)(H,24,25)(H,20,22,26)
InChIKeyPQJNYJYSDYNLMH-UHFFFAOYSA-N
MW402.35 g/mol
LogP1.93
Rot. Bonds7

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

3-[5-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 135433191) has the molecular formula C15H13F3N4O4S and a molecular weight of 402.35 g/mol. Its IUPAC name is 3-[5-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid
PubChem CID135433191
Molecular FormulaC15H13F3N4O4S
Molecular Weight402.35 g/mol
Exact Mass402.06
IUPAC Name3-[5-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESO=C(O)CCc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C15H13F3N4O4S/c16-15(17,18)8-2-1-3-9(6-8)19-11(23)7-27-14-20-13(26)10(21-22-14)4-5-12(24)25/h1-3,6H,4-5,7H2,(H,19,23)(H,24,25)(H,20,22,26)
InChIKeyPQJNYJYSDYNLMH-UHFFFAOYSA-N
XLogP1.93
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[5-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid (CID 135433191) is 3-[5-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[5-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[5-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid is O=C(O)CCc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c1=O.
What is the InChIKey of 3-[5-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is PQJNYJYSDYNLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O4S/c16-15(17,18)8-2-1-3-9(6-8)19-11(23)7-27-14-20-13(26)10(21-22-14)4-5-12(24)25/h1-3,6H,4-5,7H2,(H,19,23)(H,24,25)(H,20,22,26).
What are the key properties of 3-[5-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid?
3-[5-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 402.35 g/mol, XLogP of 1.93, 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-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 135433191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).