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

C14H13FN4O4S — CID 135686437

IUPAC3-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESO=C(O)CCc1nnc(SCC(=O)Nc2cccc(F)c2)[nH]c1=O
InChIInChI=1S/C14H13FN4O4S/c15-8-2-1-3-9(6-8)16-11(20)7-24-14-17-13(23)10(18-19-14)4-5-12(21)22/h1-3,6H,4-5,7H2,(H,16,20)(H,21,22)(H,17,19,23)
InChIKeyCIGFTNLJGOBQCL-UHFFFAOYSA-N
MW352.35 g/mol
LogP1.05
Rot. Bonds7

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

3-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 135686437) has the molecular formula C14H13FN4O4S and a molecular weight of 352.35 g/mol. Its IUPAC name is 3-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
PubChem CID135686437
Molecular FormulaC14H13FN4O4S
Molecular Weight352.35 g/mol
Exact Mass352.06
IUPAC Name3-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESO=C(O)CCc1nnc(SCC(=O)Nc2cccc(F)c2)[nH]c1=O
InChIInChI=1S/C14H13FN4O4S/c15-8-2-1-3-9(6-8)16-11(20)7-24-14-17-13(23)10(18-19-14)4-5-12(21)22/h1-3,6H,4-5,7H2,(H,16,20)(H,21,22)(H,17,19,23)
InChIKeyCIGFTNLJGOBQCL-UHFFFAOYSA-N
XLogP1.05
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (CID 135686437) is 3-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is O=C(O)CCc1nnc(SCC(=O)Nc2cccc(F)c2)[nH]c1=O.
What is the InChIKey of 3-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is CIGFTNLJGOBQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O4S/c15-8-2-1-3-9(6-8)16-11(20)7-24-14-17-13(23)10(18-19-14)4-5-12(21)22/h1-3,6H,4-5,7H2,(H,16,20)(H,21,22)(H,17,19,23).
What are the key properties of 3-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
3-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 352.35 g/mol, XLogP of 1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 135686437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).