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

C13H21N3O2S — CID 117156744

IUPAC2-[(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyl]thiane 1,1-dioxide
SMILESCC1CCn2nc(CC3CCCCS3(=O)=O)nc2C1
InChIInChI=1S/C13H21N3O2S/c1-10-5-6-16-13(8-10)14-12(15-16)9-11-4-2-3-7-19(11,17)18/h10-11H,2-9H2,1H3
InChIKeyGQSHWSDKYYMGET-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.37
Rot. Bonds2

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

2-[(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyl]thiane 1,1-dioxide (PubChem CID 117156744) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-[(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name2-[(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyl]thiane 1,1-dioxide
PubChem CID117156744
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-[(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyl]thiane 1,1-dioxide
SMILESCC1CCn2nc(CC3CCCCS3(=O)=O)nc2C1
InChIInChI=1S/C13H21N3O2S/c1-10-5-6-16-13(8-10)14-12(15-16)9-11-4-2-3-7-19(11,17)18/h10-11H,2-9H2,1H3
InChIKeyGQSHWSDKYYMGET-UHFFFAOYSA-N
XLogP1.37
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyl]thiane 1,1-dioxide?
The IUPAC name of 2-[(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyl]thiane 1,1-dioxide (CID 117156744) is 2-[(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyl]thiane 1,1-dioxide.
What is the SMILES notation for 2-[(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyl]thiane 1,1-dioxide?
The canonical SMILES for 2-[(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyl]thiane 1,1-dioxide is CC1CCn2nc(CC3CCCCS3(=O)=O)nc2C1.
What is the InChIKey of 2-[(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyl]thiane 1,1-dioxide?
The InChIKey is GQSHWSDKYYMGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-10-5-6-16-13(8-10)14-12(15-16)9-11-4-2-3-7-19(11,17)18/h10-11H,2-9H2,1H3.
What are the key properties of 2-[(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyl]thiane 1,1-dioxide?
2-[(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyl]thiane 1,1-dioxide has a molecular weight of 283.40 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyl]thiane 1,1-dioxide is sourced from PubChem (CID 117156744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).