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

C12H17N3O2S — CID 117154693

IUPAC2-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
SMILESO=C(O)C1CCCc2nc(CC3CCSC3)nn21
InChIInChI=1S/C12H17N3O2S/c16-12(17)9-2-1-3-11-13-10(14-15(9)11)6-8-4-5-18-7-8/h8-9H,1-7H2,(H,16,17)
InChIKeyAPRJTYFAZHMPQO-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.54
Rot. Bonds3

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

2-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid (PubChem CID 117154693) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
PubChem CID117154693
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name2-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
SMILESO=C(O)C1CCCc2nc(CC3CCSC3)nn21
InChIInChI=1S/C12H17N3O2S/c16-12(17)9-2-1-3-11-13-10(14-15(9)11)6-8-4-5-18-7-8/h8-9H,1-7H2,(H,16,17)
InChIKeyAPRJTYFAZHMPQO-UHFFFAOYSA-N
XLogP1.54
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 ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-Cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
CID 82567883
2-Cyclohexyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
CID 82567890
2-[(1,1-Dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
CID 82567910
Methyl 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate
CID 82568116
2-Propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
CID 83866079
2-Tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
CID 83866080
2-Cyclobutyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
CID 83866082
2-Cyclopentyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
CID 83866083
2-(2-Methylpropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
CID 83866084
3-(1,1-Dioxothiolan-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
CID 117149229
3-(Thiolan-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
CID 117149231
3-(1,1-Dioxothian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
CID 117149243

Frequently Asked Questions

What is the IUPAC name of 2-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid?
The IUPAC name of 2-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid (CID 117154693) is 2-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid?
The canonical SMILES for 2-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid is O=C(O)C1CCCc2nc(CC3CCSC3)nn21.
What is the InChIKey of 2-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid?
The InChIKey is APRJTYFAZHMPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c16-12(17)9-2-1-3-11-13-10(14-15(9)11)6-8-4-5-18-7-8/h8-9H,1-7H2,(H,16,17).
What are the key properties of 2-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid?
2-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid is sourced from PubChem (CID 117154693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).