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

C9H7N3O4S2 — CID 28914976

IUPAC5-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CSc2n[nH]c(=O)[nH]c2=O)s1
InChIInChI=1S/C9H7N3O4S2/c13-6-7(11-12-9(16)10-6)17-3-4-1-2-5(18-4)8(14)15/h1-2H,3H2,(H,14,15)(H2,10,12,13,16)
InChIKeyGZIVYQGDZNKEDO-UHFFFAOYSA-N
MW285.31 g/mol
LogP0.51
Rot. Bonds4

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

5-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]thiophene-2-carboxylic acid (PubChem CID 28914976) has the molecular formula C9H7N3O4S2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 5-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]thiophene-2-carboxylic acid
PubChem CID28914976
Molecular FormulaC9H7N3O4S2
Molecular Weight285.31 g/mol
Exact Mass284.99
IUPAC Name5-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CSc2n[nH]c(=O)[nH]c2=O)s1
InChIInChI=1S/C9H7N3O4S2/c13-6-7(11-12-9(16)10-6)17-3-4-1-2-5(18-4)8(14)15/h1-2H,3H2,(H,14,15)(H2,10,12,13,16)
InChIKeyGZIVYQGDZNKEDO-UHFFFAOYSA-N
XLogP0.51
TPSA115.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]thiophene-2-carboxylic acid (CID 28914976) is 5-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CSc2n[nH]c(=O)[nH]c2=O)s1.
What is the InChIKey of 5-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
The InChIKey is GZIVYQGDZNKEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O4S2/c13-6-7(11-12-9(16)10-6)17-3-4-1-2-5(18-4)8(14)15/h1-2H,3H2,(H,14,15)(H2,10,12,13,16).
What are the key properties of 5-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
5-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]thiophene-2-carboxylic acid has a molecular weight of 285.31 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 28914976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).