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

C12H17N3O2S — CID 117147856

IUPAC3-(thian-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESO=C(O)C1CCc2nnc(C3CCCSC3)n2C1
InChIInChI=1S/C12H17N3O2S/c16-12(17)8-3-4-10-13-14-11(15(10)6-8)9-2-1-5-18-7-9/h8-9H,1-7H2,(H,16,17)
InChIKeyMJTAPHZATPWKDE-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.54
Rot. Bonds2

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

3-(thian-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (PubChem CID 117147856) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-(thian-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-(thian-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
PubChem CID117147856
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name3-(thian-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESO=C(O)C1CCc2nnc(C3CCCSC3)n2C1
InChIInChI=1S/C12H17N3O2S/c16-12(17)8-3-4-10-13-14-11(15(10)6-8)9-2-1-5-18-7-9/h8-9H,1-7H2,(H,16,17)
InChIKeyMJTAPHZATPWKDE-UHFFFAOYSA-N
XLogP1.54
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-propan-2-ylpyrrolidin-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 117147818
1-chloro-3-cyclobutyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylic acid
CID 117248784
methyl (6S)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 125450352
1-bromo-3-cyclobutyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylic acid
CID 117248785
3-cyclopentyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylic acid
CID 83646498
3-cyclobutyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylic acid
CID 83641939
3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)cyclopentane-1-carboxylic acid
CID 103552395
3-(2,3-dihydro-1-benzofuran-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 81494554
3-(2,3-dihydro-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 81495388
3-cycloheptyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 116532693
3-(1H-pyrazol-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 81496502
(3-cycloheptyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanol
CID 105391938

Frequently Asked Questions

What is the IUPAC name of 3-(thian-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The IUPAC name of 3-(thian-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (CID 117147856) is 3-(thian-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-(thian-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The canonical SMILES for 3-(thian-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is O=C(O)C1CCc2nnc(C3CCCSC3)n2C1.
What is the InChIKey of 3-(thian-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The InChIKey is MJTAPHZATPWKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c16-12(17)8-3-4-10-13-14-11(15(10)6-8)9-2-1-5-18-7-9/h8-9H,1-7H2,(H,16,17).
What are the key properties of 3-(thian-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
3-(thian-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thian-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 117147856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).