3-(1,1-dioxothian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid

C12H17N3O4S — CID 117149243

IUPAC3-(1,1-dioxothian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
SMILESO=C(O)C1CCCc2nnc(C3CCS(=O)(=O)CC3)n21
InChIInChI=1S/C12H17N3O4S/c16-12(17)9-2-1-3-10-13-14-11(15(9)10)8-4-6-20(18,19)7-5-8/h8-9H,1-7H2,(H,16,17)
InChIKeyYDUQHKLGKDVYGU-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.53
Rot. Bonds2

About 3-(1,1-dioxothian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid

3-(1,1-dioxothian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid (PubChem CID 117149243) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-(1,1-dioxothian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-(1,1-dioxothian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
PubChem CID117149243
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name3-(1,1-dioxothian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
SMILESO=C(O)C1CCCc2nnc(C3CCS(=O)(=O)CC3)n21
InChIInChI=1S/C12H17N3O4S/c16-12(17)9-2-1-3-10-13-14-11(15(9)10)8-4-6-20(18,19)7-5-8/h8-9H,1-7H2,(H,16,17)
InChIKeyYDUQHKLGKDVYGU-UHFFFAOYSA-N
XLogP0.53
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid?
The IUPAC name of 3-(1,1-dioxothian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid (CID 117149243) is 3-(1,1-dioxothian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-(1,1-dioxothian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid?
The canonical SMILES for 3-(1,1-dioxothian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid is O=C(O)C1CCCc2nnc(C3CCS(=O)(=O)CC3)n21.
What is the InChIKey of 3-(1,1-dioxothian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid?
The InChIKey is YDUQHKLGKDVYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c16-12(17)9-2-1-3-10-13-14-11(15(9)10)8-4-6-20(18,19)7-5-8/h8-9H,1-7H2,(H,16,17).
What are the key properties of 3-(1,1-dioxothian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid?
3-(1,1-dioxothian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid is sourced from PubChem (CID 117149243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).