[3-[(1,1-dioxothian-4-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol

C13H21N3O3S — CID 117148019

IUPAC[3-[(1,1-dioxothian-4-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
SMILESO=S1(=O)CCC(Cc2nnc3n2CC(CO)CC3)CC1
InChIInChI=1S/C13H21N3O3S/c17-9-11-1-2-12-14-15-13(16(12)8-11)7-10-3-5-20(18,19)6-4-10/h10-11,17H,1-9H2
InChIKeyPJNQBLDTIYGAGQ-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.20
Rot. Bonds3

About [3-[(1,1-dioxothian-4-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol

[3-[(1,1-dioxothian-4-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol (PubChem CID 117148019) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is [3-[(1,1-dioxothian-4-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol.

Molecular Properties

Compound Name[3-[(1,1-dioxothian-4-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
PubChem CID117148019
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name[3-[(1,1-dioxothian-4-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
SMILESO=S1(=O)CCC(Cc2nnc3n2CC(CO)CC3)CC1
InChIInChI=1S/C13H21N3O3S/c17-9-11-1-2-12-14-15-13(16(12)8-11)7-10-3-5-20(18,19)6-4-10/h10-11,17H,1-9H2
InChIKeyPJNQBLDTIYGAGQ-UHFFFAOYSA-N
XLogP0.20
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-[(1,1-dioxothian-4-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol 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]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol?
The IUPAC name of [3-[(1,1-dioxothian-4-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol (CID 117148019) is [3-[(1,1-dioxothian-4-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol.
What is the SMILES notation for [3-[(1,1-dioxothian-4-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol?
The canonical SMILES for [3-[(1,1-dioxothian-4-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol is O=S1(=O)CCC(Cc2nnc3n2CC(CO)CC3)CC1.
What is the InChIKey of [3-[(1,1-dioxothian-4-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol?
The InChIKey is PJNQBLDTIYGAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c17-9-11-1-2-12-14-15-13(16(12)8-11)7-10-3-5-20(18,19)6-4-10/h10-11,17H,1-9H2.
What are the key properties of [3-[(1,1-dioxothian-4-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol?
[3-[(1,1-dioxothian-4-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol has a molecular weight of 299.40 g/mol, XLogP of 0.20, 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]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol is sourced from PubChem (CID 117148019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).