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

C12H19N3O3S — CID 117148032

IUPAC[3-(1,1-dioxothian-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
SMILESO=S1(=O)CCCC(c2nnc3n2CC(CO)CC3)C1
InChIInChI=1S/C12H19N3O3S/c16-7-9-3-4-11-13-14-12(15(11)6-9)10-2-1-5-19(17,18)8-10/h9-10,16H,1-8H2
InChIKeyPPCAMORPCPUGFM-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.12
Rot. Bonds2

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

[3-(1,1-dioxothian-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol (PubChem CID 117148032) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is [3-(1,1-dioxothian-3-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-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
PubChem CID117148032
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name[3-(1,1-dioxothian-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
SMILESO=S1(=O)CCCC(c2nnc3n2CC(CO)CC3)C1
InChIInChI=1S/C12H19N3O3S/c16-7-9-3-4-11-13-14-12(15(11)6-9)10-2-1-5-19(17,18)8-10/h9-10,16H,1-8H2
InChIKeyPPCAMORPCPUGFM-UHFFFAOYSA-N
XLogP0.12
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 ≤ 50.12
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-3-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-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol (CID 117148032) is [3-(1,1-dioxothian-3-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-3-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-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol is O=S1(=O)CCCC(c2nnc3n2CC(CO)CC3)C1.
What is the InChIKey of [3-(1,1-dioxothian-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol?
The InChIKey is PPCAMORPCPUGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c16-7-9-3-4-11-13-14-12(15(11)6-9)10-2-1-5-19(17,18)8-10/h9-10,16H,1-8H2.
What are the key properties of [3-(1,1-dioxothian-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol?
[3-(1,1-dioxothian-3-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 0.12, 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-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol is sourced from PubChem (CID 117148032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).