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

C13H21N3O3S — CID 117149594

IUPAC[3-[(1,1-dioxothian-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol
SMILESO=S1(=O)CCCC(Cc2nnc3n2C(CO)CCC3)C1
InChIInChI=1S/C13H21N3O3S/c17-8-11-4-1-5-12-14-15-13(16(11)12)7-10-3-2-6-20(18,19)9-10/h10-11,17H,1-9H2
InChIKeyHLTDCEYMENDVBK-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.52
Rot. Bonds3

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

[3-[(1,1-dioxothian-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol (PubChem CID 117149594) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is [3-[(1,1-dioxothian-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol.

Molecular Properties

Compound Name[3-[(1,1-dioxothian-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol
PubChem CID117149594
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name[3-[(1,1-dioxothian-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol
SMILESO=S1(=O)CCCC(Cc2nnc3n2C(CO)CCC3)C1
InChIInChI=1S/C13H21N3O3S/c17-8-11-4-1-5-12-14-15-13(16(11)12)7-10-3-2-6-20(18,19)9-10/h10-11,17H,1-9H2
InChIKeyHLTDCEYMENDVBK-UHFFFAOYSA-N
XLogP0.52
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 ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-[(1,1-dioxothian-3-yl)methyl]-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-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol
CID 117149498
[3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]methanol
CID 117149495
[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
[3-(1,1-dioxothian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol
CID 117149482
[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-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanol
CID 117150842
[3-(1,1-dioxothian-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]methanol
CID 117149523
(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl)methanol
CID 117149677
3-[(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]thiane 1,1-dioxide
CID 117141782
3-[(1-methylpiperidin-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
CID 117149361
3-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide
CID 129175059
2-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 115078510

Frequently Asked Questions

What is the IUPAC name of [3-[(1,1-dioxothian-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol?
The IUPAC name of [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) is [3-[(1,1-dioxothian-3-yl)methyl]-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-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol?
The canonical SMILES for [3-[(1,1-dioxothian-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol is O=S1(=O)CCCC(Cc2nnc3n2C(CO)CCC3)C1.
What is the InChIKey of [3-[(1,1-dioxothian-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol?
The InChIKey is HLTDCEYMENDVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c17-8-11-4-1-5-12-14-15-13(16(11)12)7-10-3-2-6-20(18,19)9-10/h10-11,17H,1-9H2.
What are the key properties of [3-[(1,1-dioxothian-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol?
[3-[(1,1-dioxothian-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol has a molecular weight of 299.40 g/mol, XLogP of 0.52, 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-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol is sourced from PubChem (CID 117149594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).