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

C15H14F6N4O2S — CID 121022050

IUPAC2-(trifluoromethyl)-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1nnc2n1CCC(C(F)(F)F)C2)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H14F6N4O2S/c16-14(17,18)9-5-6-25-12(7-9)23-24-13(25)8-22-28(26,27)11-4-2-1-3-10(11)15(19,20)21/h1-4,9,22H,5-8H2
InChIKeyKYFLCWHUZSVJSU-UHFFFAOYSA-N
MW428.36 g/mol
LogP2.90
Rot. Bonds4

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

2-(trifluoromethyl)-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzenesulfonamide (PubChem CID 121022050) has the molecular formula C15H14F6N4O2S and a molecular weight of 428.36 g/mol. Its IUPAC name is 2-(trifluoromethyl)-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-(trifluoromethyl)-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzenesulfonamide
PubChem CID121022050
Molecular FormulaC15H14F6N4O2S
Molecular Weight428.36 g/mol
Exact Mass428.07
IUPAC Name2-(trifluoromethyl)-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1nnc2n1CCC(C(F)(F)F)C2)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H14F6N4O2S/c16-14(17,18)9-5-6-25-12(7-9)23-24-13(25)8-22-28(26,27)11-4-2-1-3-10(11)15(19,20)21/h1-4,9,22H,5-8H2
InChIKeyKYFLCWHUZSVJSU-UHFFFAOYSA-N
XLogP2.90
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 2-(trifluoromethyl)-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzenesulfonamide (CID 121022050) is 2-(trifluoromethyl)-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 2-(trifluoromethyl)-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 2-(trifluoromethyl)-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzenesulfonamide is O=S(=O)(NCc1nnc2n1CCC(C(F)(F)F)C2)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzenesulfonamide?
The InChIKey is KYFLCWHUZSVJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F6N4O2S/c16-14(17,18)9-5-6-25-12(7-9)23-24-13(25)8-22-28(26,27)11-4-2-1-3-10(11)15(19,20)21/h1-4,9,22H,5-8H2.
What are the key properties of 2-(trifluoromethyl)-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzenesulfonamide?
2-(trifluoromethyl)-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzenesulfonamide has a molecular weight of 428.36 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 121022050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).