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

C12H16F3N3O2S — CID 167948817

IUPAC3-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(Cc2nnc3n2CC(C(F)(F)F)CC3)C1
InChIInChI=1S/C12H16F3N3O2S/c13-12(14,15)9-1-2-10-16-17-11(18(10)6-9)5-8-3-4-21(19,20)7-8/h8-9H,1-7H2
InChIKeyUJWYKBXYLZUEIM-UHFFFAOYSA-N
MW323.34 g/mol
LogP1.38
Rot. Bonds2

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

3-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thiolane 1,1-dioxide (PubChem CID 167948817) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is 3-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thiolane 1,1-dioxide
PubChem CID167948817
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC Name3-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(Cc2nnc3n2CC(C(F)(F)F)CC3)C1
InChIInChI=1S/C12H16F3N3O2S/c13-12(14,15)9-1-2-10-16-17-11(18(10)6-9)5-8-3-4-21(19,20)7-8/h8-9H,1-7H2
InChIKeyUJWYKBXYLZUEIM-UHFFFAOYSA-N
XLogP1.38
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thiolane 1,1-dioxide (CID 167948817) is 3-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thiolane 1,1-dioxide is O=S1(=O)CCC(Cc2nnc3n2CC(C(F)(F)F)CC3)C1.
What is the InChIKey of 3-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thiolane 1,1-dioxide?
The InChIKey is UJWYKBXYLZUEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c13-12(14,15)9-1-2-10-16-17-11(18(10)6-9)5-8-3-4-21(19,20)7-8/h8-9H,1-7H2.
What are the key properties of 3-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thiolane 1,1-dioxide?
3-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thiolane 1,1-dioxide has a molecular weight of 323.34 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 167948817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).