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

C10H9N3O4S2 — CID 114001401

IUPAC3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid
SMILESCn1[nH]c(=O)c(=O)nc1SCc1ccsc1C(=O)O
InChIInChI=1S/C10H9N3O4S2/c1-13-10(11-7(14)8(15)12-13)19-4-5-2-3-18-6(5)9(16)17/h2-3H,4H2,1H3,(H,12,15)(H,16,17)
InChIKeyGHQXKJMLBLZLQE-UHFFFAOYSA-N
MW299.33 g/mol
LogP0.52
Rot. Bonds4

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

3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid (PubChem CID 114001401) has the molecular formula C10H9N3O4S2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid
PubChem CID114001401
Molecular FormulaC10H9N3O4S2
Molecular Weight299.33 g/mol
Exact Mass299.00
IUPAC Name3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid
SMILESCn1[nH]c(=O)c(=O)nc1SCc1ccsc1C(=O)O
InChIInChI=1S/C10H9N3O4S2/c1-13-10(11-7(14)8(15)12-13)19-4-5-2-3-18-6(5)9(16)17/h2-3H,4H2,1H3,(H,12,15)(H,16,17)
InChIKeyGHQXKJMLBLZLQE-UHFFFAOYSA-N
XLogP0.52
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid (CID 114001401) is 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid is Cn1[nH]c(=O)c(=O)nc1SCc1ccsc1C(=O)O.
What is the InChIKey of 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
The InChIKey is GHQXKJMLBLZLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4S2/c1-13-10(11-7(14)8(15)12-13)19-4-5-2-3-18-6(5)9(16)17/h2-3H,4H2,1H3,(H,12,15)(H,16,17).
What are the key properties of 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 114001401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).