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

C15H12ClF3N4O4S — CID 135465125

IUPAC3-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESO=C(O)CCc1nnc(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C15H12ClF3N4O4S/c16-9-2-1-7(5-8(9)15(17,18)19)20-11(24)6-28-14-21-13(27)10(22-23-14)3-4-12(25)26/h1-2,5H,3-4,6H2,(H,20,24)(H,25,26)(H,21,23,27)
InChIKeyAJXQPOILPDPACI-UHFFFAOYSA-N
MW436.80 g/mol
LogP2.59
Rot. Bonds7

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

3-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 135465125) has the molecular formula C15H12ClF3N4O4S and a molecular weight of 436.80 g/mol. Its IUPAC name is 3-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
PubChem CID135465125
Molecular FormulaC15H12ClF3N4O4S
Molecular Weight436.80 g/mol
Exact Mass436.02
IUPAC Name3-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESO=C(O)CCc1nnc(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C15H12ClF3N4O4S/c16-9-2-1-7(5-8(9)15(17,18)19)20-11(24)6-28-14-21-13(27)10(22-23-14)3-4-12(25)26/h1-2,5H,3-4,6H2,(H,20,24)(H,25,26)(H,21,23,27)
InChIKeyAJXQPOILPDPACI-UHFFFAOYSA-N
XLogP2.59
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.80
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (CID 135465125) is 3-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is O=C(O)CCc1nnc(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)[nH]c1=O.
What is the InChIKey of 3-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is AJXQPOILPDPACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N4O4S/c16-9-2-1-7(5-8(9)15(17,18)19)20-11(24)6-28-14-21-13(27)10(22-23-14)3-4-12(25)26/h1-2,5H,3-4,6H2,(H,20,24)(H,25,26)(H,21,23,27).
What are the key properties of 3-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
3-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 436.80 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 135465125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).