3-methylsulfonyl-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-amine

C11H17F3N4O2S — CID 81234629

IUPAC3-methylsulfonyl-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-amine
SMILESCS(=O)(=O)CCC(N)c1nnc2n1CC(C(F)(F)F)CC2
InChIInChI=1S/C11H17F3N4O2S/c1-21(19,20)5-4-8(15)10-17-16-9-3-2-7(6-18(9)10)11(12,13)14/h7-8H,2-6,15H2,1H3
InChIKeyVJPWJANKCGOVDO-UHFFFAOYSA-N
MW326.34 g/mol
LogP0.84
Rot. Bonds4

About 3-methylsulfonyl-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-amine

3-methylsulfonyl-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-amine (PubChem CID 81234629) has the molecular formula C11H17F3N4O2S and a molecular weight of 326.34 g/mol. Its IUPAC name is 3-methylsulfonyl-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-amine.

Molecular Properties

Compound Name3-methylsulfonyl-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-amine
PubChem CID81234629
Molecular FormulaC11H17F3N4O2S
Molecular Weight326.34 g/mol
Exact Mass326.10
IUPAC Name3-methylsulfonyl-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-amine
SMILESCS(=O)(=O)CCC(N)c1nnc2n1CC(C(F)(F)F)CC2
InChIInChI=1S/C11H17F3N4O2S/c1-21(19,20)5-4-8(15)10-17-16-9-3-2-7(6-18(9)10)11(12,13)14/h7-8H,2-6,15H2,1H3
InChIKeyVJPWJANKCGOVDO-UHFFFAOYSA-N
XLogP0.84
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-amine?
The IUPAC name of 3-methylsulfonyl-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-amine (CID 81234629) is 3-methylsulfonyl-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-amine.
What is the SMILES notation for 3-methylsulfonyl-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-amine?
The canonical SMILES for 3-methylsulfonyl-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-amine is CS(=O)(=O)CCC(N)c1nnc2n1CC(C(F)(F)F)CC2.
What is the InChIKey of 3-methylsulfonyl-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-amine?
The InChIKey is VJPWJANKCGOVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4O2S/c1-21(19,20)5-4-8(15)10-17-16-9-3-2-7(6-18(9)10)11(12,13)14/h7-8H,2-6,15H2,1H3.
What are the key properties of 3-methylsulfonyl-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-amine?
3-methylsulfonyl-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-amine has a molecular weight of 326.34 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-amine is sourced from PubChem (CID 81234629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).