4-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]thiophene-2-carboxylic acid

C11H8N4O3S2 — CID 79139585

IUPAC4-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]thiophene-2-carboxylic acid
SMILESCc1nc(Sc2csc(C(=O)O)c2)cc2n[nH]c(=O)n12
InChIInChI=1S/C11H8N4O3S2/c1-5-12-9(3-8-13-14-11(18)15(5)8)20-6-2-7(10(16)17)19-4-6/h2-4H,1H3,(H,14,18)(H,16,17)
InChIKeyPMVLLBMXJNKICK-UHFFFAOYSA-N
MW308.34 g/mol
LogP1.64
Rot. Bonds3

About 4-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]thiophene-2-carboxylic acid

4-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]thiophene-2-carboxylic acid (PubChem CID 79139585) has the molecular formula C11H8N4O3S2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 4-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]thiophene-2-carboxylic acid
PubChem CID79139585
Molecular FormulaC11H8N4O3S2
Molecular Weight308.34 g/mol
Exact Mass308.00
IUPAC Name4-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]thiophene-2-carboxylic acid
SMILESCc1nc(Sc2csc(C(=O)O)c2)cc2n[nH]c(=O)n12
InChIInChI=1S/C11H8N4O3S2/c1-5-12-9(3-8-13-14-11(18)15(5)8)20-6-2-7(10(16)17)19-4-6/h2-4H,1H3,(H,14,18)(H,16,17)
InChIKeyPMVLLBMXJNKICK-UHFFFAOYSA-N
XLogP1.64
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]thiophene-2-carboxylic acid (CID 79139585) is 4-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]thiophene-2-carboxylic acid is Cc1nc(Sc2csc(C(=O)O)c2)cc2n[nH]c(=O)n12.
What is the InChIKey of 4-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]thiophene-2-carboxylic acid?
The InChIKey is PMVLLBMXJNKICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O3S2/c1-5-12-9(3-8-13-14-11(18)15(5)8)20-6-2-7(10(16)17)19-4-6/h2-4H,1H3,(H,14,18)(H,16,17).
What are the key properties of 4-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]thiophene-2-carboxylic acid?
4-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]thiophene-2-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 79139585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).