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

C12H17N3O2S — CID 117150632

IUPAC3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
SMILESO=C(O)C1CCn2c(CC3CCSC3)nnc2C1
InChIInChI=1S/C12H17N3O2S/c16-12(17)9-1-3-15-10(13-14-11(15)6-9)5-8-2-4-18-7-8/h8-9H,1-7H2,(H,16,17)
InChIKeyUAANKLHKIFAINE-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.22
Rot. Bonds3

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

3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid (PubChem CID 117150632) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
PubChem CID117150632
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
SMILESO=C(O)C1CCn2c(CC3CCSC3)nnc2C1
InChIInChI=1S/C12H17N3O2S/c16-12(17)9-1-3-15-10(13-14-11(15)6-9)5-8-2-4-18-7-8/h8-9H,1-7H2,(H,16,17)
InChIKeyUAANKLHKIFAINE-UHFFFAOYSA-N
XLogP1.22
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid with MolForge

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Related Compounds

[3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanol
CID 117150844
3-bromo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
CID 83867907
6-methyl-3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 117148350
2-(thian-4-ylmethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylic acid
CID 117155945
[3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol
CID 117149498
3-(1-ethylpiperidin-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
CID 117150625
3-[(1-propan-2-ylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-ol
CID 117151266
3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine
CID 117148345
[3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanol
CID 117150842
3-[(1-methylpiperidin-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxylic acid
CID 117150721
3-[(1-ethylpiperidin-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 117147920
8-methyl-3-(thian-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 117152794

Frequently Asked Questions

What is the IUPAC name of 3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid?
The IUPAC name of 3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid (CID 117150632) is 3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid.
What is the SMILES notation for 3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid?
The canonical SMILES for 3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid is O=C(O)C1CCn2c(CC3CCSC3)nnc2C1.
What is the InChIKey of 3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid?
The InChIKey is UAANKLHKIFAINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c16-12(17)9-1-3-15-10(13-14-11(15)6-9)5-8-2-4-18-7-8/h8-9H,1-7H2,(H,16,17).
What are the key properties of 3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid?
3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid is sourced from PubChem (CID 117150632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).