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

C12H19N3O3S — CID 117149482

IUPAC[3-(1,1-dioxothian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol
SMILESO=S1(=O)CCC(c2nnc3n2C(CO)CCC3)CC1
InChIInChI=1S/C12H19N3O3S/c16-8-10-2-1-3-11-13-14-12(15(10)11)9-4-6-19(17,18)7-5-9/h9-10,16H,1-8H2
InChIKeyDIHGUJBYVKIEOA-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.44
Rot. Bonds2

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

[3-(1,1-dioxothian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol (PubChem CID 117149482) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is [3-(1,1-dioxothian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol.

Molecular Properties

Compound Name[3-(1,1-dioxothian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol
PubChem CID117149482
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name[3-(1,1-dioxothian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol
SMILESO=S1(=O)CCC(c2nnc3n2C(CO)CCC3)CC1
InChIInChI=1S/C12H19N3O3S/c16-8-10-2-1-3-11-13-14-12(15(10)11)9-4-6-19(17,18)7-5-9/h9-10,16H,1-8H2
InChIKeyDIHGUJBYVKIEOA-UHFFFAOYSA-N
XLogP0.44
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 ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[3-[(1,1-dioxothian-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol
CID 117149594
(3-cyclobutyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl)methanamine
CID 83866489
(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl)methanol
CID 117149677
[3-(1,1-dioxothian-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]methanol
CID 117149523
3-(1,1-dioxothian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 117148294
[3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]methanol
CID 117149495
[3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol
CID 117149498
(3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)methanol
CID 147030304
5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-ylmethanol
CID 117155076
[3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol
CID 117149506
[3-[(1-propan-2-ylpiperidin-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol
CID 117149604
[2-(1,1-dioxothian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol
CID 117157324

Frequently Asked Questions

What is the IUPAC name of [3-(1,1-dioxothian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol?
The IUPAC name of [3-(1,1-dioxothian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol (CID 117149482) is [3-(1,1-dioxothian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol.
What is the SMILES notation for [3-(1,1-dioxothian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol?
The canonical SMILES for [3-(1,1-dioxothian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol is O=S1(=O)CCC(c2nnc3n2C(CO)CCC3)CC1.
What is the InChIKey of [3-(1,1-dioxothian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol?
The InChIKey is DIHGUJBYVKIEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c16-8-10-2-1-3-11-13-14-12(15(10)11)9-4-6-19(17,18)7-5-9/h9-10,16H,1-8H2.
What are the key properties of [3-(1,1-dioxothian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol?
[3-(1,1-dioxothian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol has a molecular weight of 285.37 g/mol, XLogP of 0.44, 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)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol is sourced from PubChem (CID 117149482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).