[2-(2,5-difluoroanilino)-2-oxoethyl] 3-[3-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate

C22H17F4N5O5S — CID 135720856

IUPAC[2-(2,5-difluoroanilino)-2-oxoethyl] 3-[3-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
SMILESO=C(COC(=O)CCc1nnc(SCC(=O)Nc2cc(F)ccc2F)[nH]c1=O)Nc1cc(F)ccc1F
InChIInChI=1S/C22H17F4N5O5S/c23-11-1-3-13(25)16(7-11)27-18(32)9-36-20(34)6-5-15-21(35)29-22(31-30-15)37-10-19(33)28-17-8-12(24)2-4-14(17)26/h1-4,7-8H,5-6,9-10H2,(H,27,32)(H,28,33)(H,29,31,35)
InChIKeyUSYINXMVSZQHIO-UHFFFAOYSA-N
MW539.47 g/mol
LogP2.57
Rot. Bonds10

About [2-(2,5-difluoroanilino)-2-oxoethyl] 3-[3-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate

[2-(2,5-difluoroanilino)-2-oxoethyl] 3-[3-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate (PubChem CID 135720856) has the molecular formula C22H17F4N5O5S and a molecular weight of 539.47 g/mol. Its IUPAC name is [2-(2,5-difluoroanilino)-2-oxoethyl] 3-[3-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate.

Molecular Properties

Compound Name[2-(2,5-difluoroanilino)-2-oxoethyl] 3-[3-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
PubChem CID135720856
Molecular FormulaC22H17F4N5O5S
Molecular Weight539.47 g/mol
Exact Mass539.09
IUPAC Name[2-(2,5-difluoroanilino)-2-oxoethyl] 3-[3-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
SMILESO=C(COC(=O)CCc1nnc(SCC(=O)Nc2cc(F)ccc2F)[nH]c1=O)Nc1cc(F)ccc1F
InChIInChI=1S/C22H17F4N5O5S/c23-11-1-3-13(25)16(7-11)27-18(32)9-36-20(34)6-5-15-21(35)29-22(31-30-15)37-10-19(33)28-17-8-12(24)2-4-14(17)26/h1-4,7-8H,5-6,9-10H2,(H,27,32)(H,28,33)(H,29,31,35)
InChIKeyUSYINXMVSZQHIO-UHFFFAOYSA-N
XLogP2.57
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.47
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[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
N-(2,5-difluorophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 136684184
3-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
CID 135560890
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676134
N-(2,5-difluorophenyl)-2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135630793
[2-(2,5-difluoroanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 8529533
[2-(2,5-difluoroanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate
CID 7524402
3-[5-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135560925
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812479
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791318
3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
CID 135686430
3-[3-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135793989

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 3-[3-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate?
The IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 3-[3-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate (CID 135720856) is [2-(2,5-difluoroanilino)-2-oxoethyl] 3-[3-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate.
What is the SMILES notation for [2-(2,5-difluoroanilino)-2-oxoethyl] 3-[3-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate?
The canonical SMILES for [2-(2,5-difluoroanilino)-2-oxoethyl] 3-[3-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate is O=C(COC(=O)CCc1nnc(SCC(=O)Nc2cc(F)ccc2F)[nH]c1=O)Nc1cc(F)ccc1F.
What is the InChIKey of [2-(2,5-difluoroanilino)-2-oxoethyl] 3-[3-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate?
The InChIKey is USYINXMVSZQHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N5O5S/c23-11-1-3-13(25)16(7-11)27-18(32)9-36-20(34)6-5-15-21(35)29-22(31-30-15)37-10-19(33)28-17-8-12(24)2-4-14(17)26/h1-4,7-8H,5-6,9-10H2,(H,27,32)(H,28,33)(H,29,31,35).
What are the key properties of [2-(2,5-difluoroanilino)-2-oxoethyl] 3-[3-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate?
[2-(2,5-difluoroanilino)-2-oxoethyl] 3-[3-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate has a molecular weight of 539.47 g/mol, XLogP of 2.57, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluoroanilino)-2-oxoethyl] 3-[3-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate is sourced from PubChem (CID 135720856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).