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

C14H13FN4O4S — CID 78457951

IUPAC3-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-6H-1,2,4-triazin-6-yl]propanoic acid
SMILESO=C(O)CCC1N=NC(SCC(=O)Nc2ccccc2F)=NC1=O
InChIInChI=1S/C14H13FN4O4S/c15-8-3-1-2-4-9(8)16-11(20)7-24-14-17-13(23)10(18-19-14)5-6-12(21)22/h1-4,10H,5-7H2,(H,16,20)(H,21,22)
InChIKeyWKOQFXAAHHSCOP-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.08
Rot. Bonds6

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

3-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-6H-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 78457951) has the molecular formula C14H13FN4O4S and a molecular weight of 352.35 g/mol. Its IUPAC name is 3-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-6H-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-6H-1,2,4-triazin-6-yl]propanoic acid
PubChem CID78457951
Molecular FormulaC14H13FN4O4S
Molecular Weight352.35 g/mol
Exact Mass352.06
IUPAC Name3-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-6H-1,2,4-triazin-6-yl]propanoic acid
SMILESO=C(O)CCC1N=NC(SCC(=O)Nc2ccccc2F)=NC1=O
InChIInChI=1S/C14H13FN4O4S/c15-8-3-1-2-4-9(8)16-11(20)7-24-14-17-13(23)10(18-19-14)5-6-12(21)22/h1-4,10H,5-7H2,(H,16,20)(H,21,22)
InChIKeyWKOQFXAAHHSCOP-UHFFFAOYSA-N
XLogP2.08
TPSA120.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-(2-fluoroanilino)-4-oxobutanoic acid
CID 573893
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CID 4556144
2-[[2-(2-fluoroanilino)-2-oxoethyl]amino]acetic acid
CID 43466135
3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60987825
2-benzhydrylsulfanyl-N-(2-fluorophenyl)acetamide
CID 18272928
N-(2-fluorophenyl)-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetamide
CID 7183852
2-(2,3-dihydroxypropylsulfanyl)-N-(2-fluorophenyl)acetamide
CID 79683205
2-(2-amino-2-methylpropyl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 66228322
2-(4-bromophenyl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 2194605
3-[cyclopropyl-[3-(2-fluoroanilino)-3-oxopropyl]amino]propanoic acid
CID 60840730
2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 1174565
N-(2-fluorophenyl)-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide
CID 4241104

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-6H-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-6H-1,2,4-triazin-6-yl]propanoic acid (CID 78457951) is 3-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-6H-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-6H-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-6H-1,2,4-triazin-6-yl]propanoic acid is O=C(O)CCC1N=NC(SCC(=O)Nc2ccccc2F)=NC1=O.
What is the InChIKey of 3-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-6H-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is WKOQFXAAHHSCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O4S/c15-8-3-1-2-4-9(8)16-11(20)7-24-14-17-13(23)10(18-19-14)5-6-12(21)22/h1-4,10H,5-7H2,(H,16,20)(H,21,22).
What are the key properties of 3-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-6H-1,2,4-triazin-6-yl]propanoic acid?
3-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-6H-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 352.35 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-6H-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 78457951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).