3-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid

C13H15N3O4S — CID 117145002

About 3-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid

3-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid (PubChem CID 117145002) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
• PubChem CID: 117145002
• Molecular Formula: C13H15N3O4S
• Molecular Weight: 309.35 g/mol
• Exact Mass: 309.08
• IUPAC Name: 3-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
• SMILES: O=C(O)c1ccn2c(CC3CCS(=O)(=O)CC3)nnc2c1
• InChI: InChI=1S/C13H15N3O4S/c17-13(18)10-1-4-16-11(14-15-12(16)8-10)7-9-2-5-21(19,20)6-3-9/h1,4,8-9H,2-3,5-7H2,(H,17,18)
• InChIKey: HXPLKOGUCIKDOC-UHFFFAOYSA-N
• XLogP: 0.79
• TPSA: 101.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	309.35
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid?

The IUPAC name of 3-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid (CID 117145002) is 3-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid.

What is the SMILES notation for 3-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid?

The canonical SMILES for 3-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid is O=C(O)c1ccn2c(CC3CCS(=O)(=O)CC3)nnc2c1.

What is the InChIKey of 3-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid?

The InChIKey is HXPLKOGUCIKDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c17-13(18)10-1-4-16-11(14-15-12(16)8-10)7-9-2-5-21(19,20)6-3-9/h1,4,8-9H,2-3,5-7H2,(H,17,18).

What are the key properties of 3-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid?

3-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid has a molecular weight of 309.35 g/mol, XLogP of 0.79, 3 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)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid is sourced from PubChem (CID 117145002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).