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

C9H7N3O3S2 — CID 28914759

IUPAC5-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanylmethyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CSc2cn[nH]c(=O)n2)s1
InChIInChI=1S/C9H7N3O3S2/c13-8(14)6-2-1-5(17-6)4-16-7-3-10-12-9(15)11-7/h1-3H,4H2,(H,13,14)(H,11,12,15)
InChIKeyOQUMMVXZZSQECU-UHFFFAOYSA-N
MW269.31 g/mol
LogP1.22
Rot. Bonds4

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

5-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanylmethyl]thiophene-2-carboxylic acid (PubChem CID 28914759) has the molecular formula C9H7N3O3S2 and a molecular weight of 269.31 g/mol. Its IUPAC name is 5-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanylmethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanylmethyl]thiophene-2-carboxylic acid
PubChem CID28914759
Molecular FormulaC9H7N3O3S2
Molecular Weight269.31 g/mol
Exact Mass268.99
IUPAC Name5-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanylmethyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CSc2cn[nH]c(=O)n2)s1
InChIInChI=1S/C9H7N3O3S2/c13-8(14)6-2-1-5(17-6)4-16-7-3-10-12-9(15)11-7/h1-3H,4H2,(H,13,14)(H,11,12,15)
InChIKeyOQUMMVXZZSQECU-UHFFFAOYSA-N
XLogP1.22
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanylmethyl]thiophene-2-carboxylic acid (CID 28914759) is 5-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanylmethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanylmethyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CSc2cn[nH]c(=O)n2)s1.
What is the InChIKey of 5-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
The InChIKey is OQUMMVXZZSQECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3S2/c13-8(14)6-2-1-5(17-6)4-16-7-3-10-12-9(15)11-7/h1-3H,4H2,(H,13,14)(H,11,12,15).
What are the key properties of 5-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
5-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanylmethyl]thiophene-2-carboxylic acid has a molecular weight of 269.31 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanylmethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 28914759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).