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

C10H6N4O3S2 — CID 79139488

IUPAC4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(Sc2cc3n[nH]c(=O)n3cn2)cs1
InChIInChI=1S/C10H6N4O3S2/c15-9(16)6-1-5(3-18-6)19-8-2-7-12-13-10(17)14(7)4-11-8/h1-4H,(H,13,17)(H,15,16)
InChIKeyRVNHWDFKQKVLDG-UHFFFAOYSA-N
MW294.32 g/mol
LogP1.33
Rot. Bonds3

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

4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]thiophene-2-carboxylic acid (PubChem CID 79139488) has the molecular formula C10H6N4O3S2 and a molecular weight of 294.32 g/mol. Its IUPAC name is 4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]thiophene-2-carboxylic acid
PubChem CID79139488
Molecular FormulaC10H6N4O3S2
Molecular Weight294.32 g/mol
Exact Mass293.99
IUPAC Name4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(Sc2cc3n[nH]c(=O)n3cn2)cs1
InChIInChI=1S/C10H6N4O3S2/c15-9(16)6-1-5(3-18-6)19-8-2-7-12-13-10(17)14(7)4-11-8/h1-4H,(H,13,17)(H,15,16)
InChIKeyRVNHWDFKQKVLDG-UHFFFAOYSA-N
XLogP1.33
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]thiophene-2-carboxylic acid (CID 79139488) is 4-[(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-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]thiophene-2-carboxylic acid is O=C(O)c1cc(Sc2cc3n[nH]c(=O)n3cn2)cs1.
What is the InChIKey of 4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]thiophene-2-carboxylic acid?
The InChIKey is RVNHWDFKQKVLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4O3S2/c15-9(16)6-1-5(3-18-6)19-8-2-7-12-13-10(17)14(7)4-11-8/h1-4H,(H,13,17)(H,15,16).
What are the key properties of 4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]thiophene-2-carboxylic acid?
4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]thiophene-2-carboxylic acid has a molecular weight of 294.32 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 79139488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).