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

C12H19N3O3S — CID 117154191

IUPAC2-[(1,1-dioxothian-2-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol
SMILESO=S1(=O)CCCCC1Cc1nc2n(n1)CC(O)CC2
InChIInChI=1S/C12H19N3O3S/c16-9-4-5-12-13-11(14-15(12)8-9)7-10-3-1-2-6-19(10,17)18/h9-10,16H,1-8H2
InChIKeyWLAVUMGSAHIHHE-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.09
Rot. Bonds2

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

2-[(1,1-dioxothian-2-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol (PubChem CID 117154191) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-2-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol.

Molecular Properties

Compound Name2-[(1,1-dioxothian-2-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol
PubChem CID117154191
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-[(1,1-dioxothian-2-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol
SMILESO=S1(=O)CCCCC1Cc1nc2n(n1)CC(O)CC2
InChIInChI=1S/C12H19N3O3S/c16-9-4-5-12-13-11(14-15(12)8-9)7-10-3-1-2-6-19(10,17)18/h9-10,16H,1-8H2
InChIKeyWLAVUMGSAHIHHE-UHFFFAOYSA-N
XLogP0.09
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 ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-2-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol?
The IUPAC name of 2-[(1,1-dioxothian-2-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol (CID 117154191) is 2-[(1,1-dioxothian-2-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol.
What is the SMILES notation for 2-[(1,1-dioxothian-2-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol?
The canonical SMILES for 2-[(1,1-dioxothian-2-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol is O=S1(=O)CCCCC1Cc1nc2n(n1)CC(O)CC2.
What is the InChIKey of 2-[(1,1-dioxothian-2-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol?
The InChIKey is WLAVUMGSAHIHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c16-9-4-5-12-13-11(14-15(12)8-9)7-10-3-1-2-6-19(10,17)18/h9-10,16H,1-8H2.
What are the key properties of 2-[(1,1-dioxothian-2-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol?
2-[(1,1-dioxothian-2-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol has a molecular weight of 285.37 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-2-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol is sourced from PubChem (CID 117154191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).