4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]thiophene-2-carboxylic acid

C8H5N3O4S2 — CID 79139781

IUPAC4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(Sc2n[nH]c(=O)[nH]c2=O)cs1
InChIInChI=1S/C8H5N3O4S2/c12-5-6(10-11-8(15)9-5)17-3-1-4(7(13)14)16-2-3/h1-2H,(H,13,14)(H2,9,11,12,15)
InChIKeyRUEMKBKGMPJZBZ-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.37
Rot. Bonds3

About 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]thiophene-2-carboxylic acid

4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]thiophene-2-carboxylic acid (PubChem CID 79139781) has the molecular formula C8H5N3O4S2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]thiophene-2-carboxylic acid
PubChem CID79139781
Molecular FormulaC8H5N3O4S2
Molecular Weight271.28 g/mol
Exact Mass270.97
IUPAC Name4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(Sc2n[nH]c(=O)[nH]c2=O)cs1
InChIInChI=1S/C8H5N3O4S2/c12-5-6(10-11-8(15)9-5)17-3-1-4(7(13)14)16-2-3/h1-2H,(H,13,14)(H2,9,11,12,15)
InChIKeyRUEMKBKGMPJZBZ-UHFFFAOYSA-N
XLogP0.37
TPSA115.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]thiophene-2-carboxylic acid (CID 79139781) is 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]thiophene-2-carboxylic acid is O=C(O)c1cc(Sc2n[nH]c(=O)[nH]c2=O)cs1.
What is the InChIKey of 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]thiophene-2-carboxylic acid?
The InChIKey is RUEMKBKGMPJZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O4S2/c12-5-6(10-11-8(15)9-5)17-3-1-4(7(13)14)16-2-3/h1-2H,(H,13,14)(H2,9,11,12,15).
What are the key properties of 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]thiophene-2-carboxylic acid?
4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]thiophene-2-carboxylic acid has a molecular weight of 271.28 g/mol, XLogP of 0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 79139781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).