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

C13H21N3O3S — CID 117153552

IUPAC[2-[(1,1-dioxothian-2-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methanol
SMILESO=S1(=O)CCCCC1Cc1nc2n(n1)CC(CO)CC2
InChIInChI=1S/C13H21N3O3S/c17-9-10-4-5-13-14-12(15-16(13)8-10)7-11-3-1-2-6-20(11,18)19/h10-11,17H,1-9H2
InChIKeyBBPYERVTYHFECN-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.34
Rot. Bonds3

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

[2-[(1,1-dioxothian-2-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methanol (PubChem CID 117153552) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 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-yl]methanol.

Molecular Properties

Compound Name[2-[(1,1-dioxothian-2-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methanol
PubChem CID117153552
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name[2-[(1,1-dioxothian-2-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methanol
SMILESO=S1(=O)CCCCC1Cc1nc2n(n1)CC(CO)CC2
InChIInChI=1S/C13H21N3O3S/c17-9-10-4-5-13-14-12(15-16(13)8-10)7-11-3-1-2-6-20(11,18)19/h10-11,17H,1-9H2
InChIKeyBBPYERVTYHFECN-UHFFFAOYSA-N
XLogP0.34
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 ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[3-(1,1-Dioxothian-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
CID 105391873
[3-(1-Methylsulfonylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
CID 105391972
[3-(Methylsulfonylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
CID 105392048
[3-(1,1-Dioxothiolan-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
CID 113711326
[3-(2-Methylsulfonylpropan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
CID 113711333
[3-(Thiolan-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
CID 117147980
[3-(1,1-Dioxothian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
CID 117147991
[3-(Thian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
CID 117147993
[3-[(1,1-Dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
CID 117148005
[3-[(1,1-Dioxothian-4-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
CID 117148019
[3-(Thian-4-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
CID 117148021
[3-(1,1-Dioxothian-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
CID 117148032

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-yl]methanol?
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-yl]methanol (CID 117153552) is [2-[(1,1-dioxothian-2-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methanol.
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-yl]methanol?
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-yl]methanol is O=S1(=O)CCCCC1Cc1nc2n(n1)CC(CO)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-yl]methanol?
The InChIKey is BBPYERVTYHFECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c17-9-10-4-5-13-14-12(15-16(13)8-10)7-11-3-1-2-6-20(11,18)19/h10-11,17H,1-9H2.
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-yl]methanol?
[2-[(1,1-dioxothian-2-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methanol has a molecular weight of 299.40 g/mol, XLogP of 0.34, 3 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-yl]methanol is sourced from PubChem (CID 117153552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).