3-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine-1-sulfonyl fluoride

C12H16F4N4O2S — CID 154880728

IUPAC3-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine-1-sulfonyl fluoride
SMILESO=S(=O)(F)N1CCCC(c2nnc3n2CC(C(F)(F)F)CC3)C1
InChIInChI=1S/C12H16F4N4O2S/c13-12(14,15)9-3-4-10-17-18-11(20(10)7-9)8-2-1-5-19(6-8)23(16,21)22/h8-9H,1-7H2
InChIKeyRIXYFPQRLXLTEV-UHFFFAOYSA-N
MW356.35 g/mol
LogP1.80
Rot. Bonds2

About 3-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine-1-sulfonyl fluoride

3-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine-1-sulfonyl fluoride (PubChem CID 154880728) has the molecular formula C12H16F4N4O2S and a molecular weight of 356.35 g/mol. Its IUPAC name is 3-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine-1-sulfonyl fluoride.

Molecular Properties

Compound Name3-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine-1-sulfonyl fluoride
PubChem CID154880728
Molecular FormulaC12H16F4N4O2S
Molecular Weight356.35 g/mol
Exact Mass356.09
IUPAC Name3-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine-1-sulfonyl fluoride
SMILESO=S(=O)(F)N1CCCC(c2nnc3n2CC(C(F)(F)F)CC3)C1
InChIInChI=1S/C12H16F4N4O2S/c13-12(14,15)9-3-4-10-17-18-11(20(10)7-9)8-2-1-5-19(6-8)23(16,21)22/h8-9H,1-7H2
InChIKeyRIXYFPQRLXLTEV-UHFFFAOYSA-N
XLogP1.80
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 51.80
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]piperidine-1-sulfonyl fluoride?
The IUPAC name of 3-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine-1-sulfonyl fluoride (CID 154880728) is 3-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine-1-sulfonyl fluoride.
What is the SMILES notation for 3-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine-1-sulfonyl fluoride?
The canonical SMILES for 3-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine-1-sulfonyl fluoride is O=S(=O)(F)N1CCCC(c2nnc3n2CC(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]piperidine-1-sulfonyl fluoride?
The InChIKey is RIXYFPQRLXLTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4N4O2S/c13-12(14,15)9-3-4-10-17-18-11(20(10)7-9)8-2-1-5-19(6-8)23(16,21)22/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]piperidine-1-sulfonyl fluoride?
3-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine-1-sulfonyl fluoride has a molecular weight of 356.35 g/mol, XLogP of 1.80, 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]piperidine-1-sulfonyl fluoride is sourced from PubChem (CID 154880728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).