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

C15H19FN4O3S — CID 55766351

IUPAC3-fluoro-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzenesulfonamide
SMILESO=c1n(CCCNS(=O)(=O)c2cccc(F)c2)nc2n1CCCC2
InChIInChI=1S/C15H19FN4O3S/c16-12-5-3-6-13(11-12)24(22,23)17-8-4-10-20-15(21)19-9-2-1-7-14(19)18-20/h3,5-6,11,17H,1-2,4,7-10H2
InChIKeyBJUBJXLCGOQFOV-UHFFFAOYSA-N
MW354.41 g/mol
LogP0.89
Rot. Bonds6

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

3-fluoro-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzenesulfonamide (PubChem CID 55766351) has the molecular formula C15H19FN4O3S and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-fluoro-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzenesulfonamide
PubChem CID55766351
Molecular FormulaC15H19FN4O3S
Molecular Weight354.41 g/mol
Exact Mass354.12
IUPAC Name3-fluoro-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzenesulfonamide
SMILESO=c1n(CCCNS(=O)(=O)c2cccc(F)c2)nc2n1CCCC2
InChIInChI=1S/C15H19FN4O3S/c16-12-5-3-6-13(11-12)24(22,23)17-8-4-10-20-15(21)19-9-2-1-7-14(19)18-20/h3,5-6,11,17H,1-2,4,7-10H2
InChIKeyBJUBJXLCGOQFOV-UHFFFAOYSA-N
XLogP0.89
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzenesulfonamide (CID 55766351) is 3-fluoro-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzenesulfonamide is O=c1n(CCCNS(=O)(=O)c2cccc(F)c2)nc2n1CCCC2.
What is the InChIKey of 3-fluoro-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzenesulfonamide?
The InChIKey is BJUBJXLCGOQFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O3S/c16-12-5-3-6-13(11-12)24(22,23)17-8-4-10-20-15(21)19-9-2-1-7-14(19)18-20/h3,5-6,11,17H,1-2,4,7-10H2.
What are the key properties of 3-fluoro-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzenesulfonamide?
3-fluoro-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzenesulfonamide has a molecular weight of 354.41 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 55766351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).