3-[1-[2-(difluoromethylsulfonyl)phenyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C19H24F2N4O2S — CID 56553936

IUPAC3-[1-[2-(difluoromethylsulfonyl)phenyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESO=S(=O)(c1ccccc1N1CCCC(c2nnc3n2CCCCC3)C1)C(F)F
InChIInChI=1S/C19H24F2N4O2S/c20-19(21)28(26,27)16-9-4-3-8-15(16)24-11-6-7-14(13-24)18-23-22-17-10-2-1-5-12-25(17)18/h3-4,8-9,14,19H,1-2,5-7,10-13H2
InChIKeyWOSCGFFUINYJQX-UHFFFAOYSA-N
MW410.49 g/mol
LogP3.38
Rot. Bonds4

About 3-[1-[2-(difluoromethylsulfonyl)phenyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-[1-[2-(difluoromethylsulfonyl)phenyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 56553936) has the molecular formula C19H24F2N4O2S and a molecular weight of 410.49 g/mol. Its IUPAC name is 3-[1-[2-(difluoromethylsulfonyl)phenyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[1-[2-(difluoromethylsulfonyl)phenyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID56553936
Molecular FormulaC19H24F2N4O2S
Molecular Weight410.49 g/mol
Exact Mass410.16
IUPAC Name3-[1-[2-(difluoromethylsulfonyl)phenyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESO=S(=O)(c1ccccc1N1CCCC(c2nnc3n2CCCCC3)C1)C(F)F
InChIInChI=1S/C19H24F2N4O2S/c20-19(21)28(26,27)16-9-4-3-8-15(16)24-11-6-7-14(13-24)18-23-22-17-10-2-1-5-12-25(17)18/h3-4,8-9,14,19H,1-2,5-7,10-13H2
InChIKeyWOSCGFFUINYJQX-UHFFFAOYSA-N
XLogP3.38
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[1-[2-(difluoromethylsulfonyl)phenyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(difluoromethylsulfonyl)phenyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[1-[2-(difluoromethylsulfonyl)phenyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 56553936) is 3-[1-[2-(difluoromethylsulfonyl)phenyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[1-[2-(difluoromethylsulfonyl)phenyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[1-[2-(difluoromethylsulfonyl)phenyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is O=S(=O)(c1ccccc1N1CCCC(c2nnc3n2CCCCC3)C1)C(F)F.
What is the InChIKey of 3-[1-[2-(difluoromethylsulfonyl)phenyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is WOSCGFFUINYJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N4O2S/c20-19(21)28(26,27)16-9-4-3-8-15(16)24-11-6-7-14(13-24)18-23-22-17-10-2-1-5-12-25(17)18/h3-4,8-9,14,19H,1-2,5-7,10-13H2.
What are the key properties of 3-[1-[2-(difluoromethylsulfonyl)phenyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[1-[2-(difluoromethylsulfonyl)phenyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 410.49 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(difluoromethylsulfonyl)phenyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 56553936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).