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

C12H19N3O3S — CID 105391873

IUPAC[3-(1,1-dioxothian-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
SMILESO=S1(=O)CCCCC1c1nnc2n1CC(CO)CC2
InChIInChI=1S/C12H19N3O3S/c16-8-9-4-5-11-13-14-12(15(11)7-9)10-3-1-2-6-19(10,17)18/h9-10,16H,1-8H2
InChIKeyJWQBIUZCNWSZOI-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.47
Rot. Bonds2

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

[3-(1,1-dioxothian-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol (PubChem CID 105391873) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is [3-(1,1-dioxothian-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol.

Molecular Properties

Compound Name[3-(1,1-dioxothian-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
PubChem CID105391873
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name[3-(1,1-dioxothian-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
SMILESO=S1(=O)CCCCC1c1nnc2n1CC(CO)CC2
InChIInChI=1S/C12H19N3O3S/c16-8-9-4-5-11-13-14-12(15(11)7-9)10-3-1-2-6-19(10,17)18/h9-10,16H,1-8H2
InChIKeyJWQBIUZCNWSZOI-UHFFFAOYSA-N
XLogP0.47
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(1,1-dioxothian-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol?
The IUPAC name of [3-(1,1-dioxothian-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol (CID 105391873) is [3-(1,1-dioxothian-2-yl)-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-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol?
The canonical SMILES for [3-(1,1-dioxothian-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol is O=S1(=O)CCCCC1c1nnc2n1CC(CO)CC2.
What is the InChIKey of [3-(1,1-dioxothian-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol?
The InChIKey is JWQBIUZCNWSZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c16-8-9-4-5-11-13-14-12(15(11)7-9)10-3-1-2-6-19(10,17)18/h9-10,16H,1-8H2.
What are the key properties of [3-(1,1-dioxothian-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol?
[3-(1,1-dioxothian-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol has a molecular weight of 285.37 g/mol, XLogP of 0.47, 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-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol is sourced from PubChem (CID 105391873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).