3-[(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]thiane 1,1-dioxide

C13H17N3O2S — CID 117141782

IUPAC3-[(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]thiane 1,1-dioxide
SMILESCc1cccc2nnc(CC3CCCS(=O)(=O)C3)n12
InChIInChI=1S/C13H17N3O2S/c1-10-4-2-6-12-14-15-13(16(10)12)8-11-5-3-7-19(17,18)9-11/h2,4,6,11H,3,5,7-9H2,1H3
InChIKeyWAXZDRAILKHOLJ-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.41
Rot. Bonds2

About 3-[(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]thiane 1,1-dioxide

3-[(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]thiane 1,1-dioxide (PubChem CID 117141782) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name3-[(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]thiane 1,1-dioxide
PubChem CID117141782
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name3-[(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]thiane 1,1-dioxide
SMILESCc1cccc2nnc(CC3CCCS(=O)(=O)C3)n12
InChIInChI=1S/C13H17N3O2S/c1-10-4-2-6-12-14-15-13(16(10)12)8-11-5-3-7-19(17,18)9-11/h2,4,6,11H,3,5,7-9H2,1H3
InChIKeyWAXZDRAILKHOLJ-UHFFFAOYSA-N
XLogP1.41
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]thiane 1,1-dioxide with MolForge

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Related Compounds

5-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 117141381
5-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 117141686
2-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)thiolane 1,1-dioxide
CID 117141535
3-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]thiolane 1,1-dioxide
CID 117131388
3-[(4,6-dimethylpyrimidin-2-yl)methyl]thiane 1,1-dioxide
CID 70709762
[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-(piperidin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde
CID 117141091
3-[(1-ethylpiperidin-3-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
CID 117142712
3-[(1,1-dioxothian-3-yl)methyl]imidazo[1,5-a]pyridin-7-ol
CID 117144291
3-[(1,1-dioxothian-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-amine
CID 117151466
3-[(8-methylimidazo[1,5-a]pyridin-3-yl)methyl]thiolane 1,1-dioxide
CID 117146320
2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazole-4-carboxylic acid
CID 115083491

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]thiane 1,1-dioxide?
The IUPAC name of 3-[(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]thiane 1,1-dioxide (CID 117141782) is 3-[(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]thiane 1,1-dioxide.
What is the SMILES notation for 3-[(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]thiane 1,1-dioxide?
The canonical SMILES for 3-[(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]thiane 1,1-dioxide is Cc1cccc2nnc(CC3CCCS(=O)(=O)C3)n12.
What is the InChIKey of 3-[(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]thiane 1,1-dioxide?
The InChIKey is WAXZDRAILKHOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-10-4-2-6-12-14-15-13(16(10)12)8-11-5-3-7-19(17,18)9-11/h2,4,6,11H,3,5,7-9H2,1H3.
What are the key properties of 3-[(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]thiane 1,1-dioxide?
3-[(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]thiane 1,1-dioxide has a molecular weight of 279.36 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]thiane 1,1-dioxide is sourced from PubChem (CID 117141782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).