3-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-ol

C12H15N3O3S — CID 117146384

IUPAC3-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-ol
SMILESO=S1(=O)CCC(Cc2nnc3c(O)cccn23)CC1
InChIInChI=1S/C12H15N3O3S/c16-10-2-1-5-15-11(13-14-12(10)15)8-9-3-6-19(17,18)7-4-9/h1-2,5,9,16H,3-4,6-8H2
InChIKeyONXRUFATGBLWPE-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.80
Rot. Bonds2

About 3-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-ol

3-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-ol (PubChem CID 117146384) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 3-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-ol.

Molecular Properties

Compound Name3-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-ol
PubChem CID117146384
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name3-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-ol
SMILESO=S1(=O)CCC(Cc2nnc3c(O)cccn23)CC1
InChIInChI=1S/C12H15N3O3S/c16-10-2-1-5-15-11(13-14-12(10)15)8-9-3-6-19(17,18)7-4-9/h1-2,5,9,16H,3-4,6-8H2
InChIKeyONXRUFATGBLWPE-UHFFFAOYSA-N
XLogP0.80
TPSA84.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-ol?
The IUPAC name of 3-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-ol (CID 117146384) is 3-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-ol.
What is the SMILES notation for 3-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-ol?
The canonical SMILES for 3-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-ol is O=S1(=O)CCC(Cc2nnc3c(O)cccn23)CC1.
What is the InChIKey of 3-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-ol?
The InChIKey is ONXRUFATGBLWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c16-10-2-1-5-15-11(13-14-12(10)15)8-9-3-6-19(17,18)7-4-9/h1-2,5,9,16H,3-4,6-8H2.
What are the key properties of 3-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-ol?
3-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-ol has a molecular weight of 281.34 g/mol, XLogP of 0.80, 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)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-ol is sourced from PubChem (CID 117146384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).