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

C14H12FN4O4S- — CID 135686436

IUPAC3-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
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)/p-1
InChIKeyCIGFTNLJGOBQCL-UHFFFAOYSA-M
MW351.34 g/mol
LogP-0.28
Rot. Bonds7

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

3-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate (PubChem CID 135686436) has the molecular formula C14H12FN4O4S- and a molecular weight of 351.34 g/mol. Its IUPAC name is 3-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate.

Molecular Properties

Compound Name3-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
PubChem CID135686436
Molecular FormulaC14H12FN4O4S-
Molecular Weight351.34 g/mol
Exact Mass351.06
IUPAC Name3-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
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)/p-1
InChIKeyCIGFTNLJGOBQCL-UHFFFAOYSA-M
XLogP-0.28
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]propanoate?
The IUPAC name of 3-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate (CID 135686436) is 3-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate.
What is the SMILES notation for 3-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate?
The canonical SMILES for 3-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate 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]propanoate?
The InChIKey is CIGFTNLJGOBQCL-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate?
3-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate has a molecular weight of 351.34 g/mol, XLogP of -0.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]propanoate is sourced from PubChem (CID 135686436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).