6-(azepan-1-ylsulfonyl)-2-benzyl-[1,2,4]triazolo[4,3-a]pyridin-3-one

C19H22N4O3S — CID 53158007

IUPAC6-(azepan-1-ylsulfonyl)-2-benzyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(Cc2ccccc2)nc2ccc(S(=O)(=O)N3CCCCCC3)cn12
InChIInChI=1S/C19H22N4O3S/c24-19-22-15-17(27(25,26)21-12-6-1-2-7-13-21)10-11-18(22)20-23(19)14-16-8-4-3-5-9-16/h3-5,8-11,15H,1-2,6-7,12-14H2
InChIKeyLXRGUMRJOXYGOA-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.11
Rot. Bonds4

About 6-(azepan-1-ylsulfonyl)-2-benzyl-[1,2,4]triazolo[4,3-a]pyridin-3-one

6-(azepan-1-ylsulfonyl)-2-benzyl-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 53158007) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 6-(azepan-1-ylsulfonyl)-2-benzyl-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name6-(azepan-1-ylsulfonyl)-2-benzyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID53158007
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name6-(azepan-1-ylsulfonyl)-2-benzyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(Cc2ccccc2)nc2ccc(S(=O)(=O)N3CCCCCC3)cn12
InChIInChI=1S/C19H22N4O3S/c24-19-22-15-17(27(25,26)21-12-6-1-2-7-13-21)10-11-18(22)20-23(19)14-16-8-4-3-5-9-16/h3-5,8-11,15H,1-2,6-7,12-14H2
InChIKeyLXRGUMRJOXYGOA-UHFFFAOYSA-N
XLogP2.11
TPSA76.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzonitrile
CID 53157958
2-[(2-methylphenyl)methyl]-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53157954
5-(azepan-1-ylsulfonyl)-1-benzylpyridin-2-one
CID 53170573
6-(4-methylpiperazin-1-yl)sulfonyl-2-(2-phenoxyethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53158043
1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 1167101
6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-[(2,5-dimethylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53157989
7-(benzenesulfonyl)-2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91910707
ethyl (2R)-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate
CID 95099159
6-(azepan-1-ylsulfonyl)-3-benzyl-1,3-benzothiazol-2-one
CID 100740114
2-[2-(3-piperidin-1-ylsulfonylanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 43065467
2-benzyl-4-chloro-5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyridazin-3-one
CID 55831047
3-benzyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 19259718

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylsulfonyl)-2-benzyl-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 6-(azepan-1-ylsulfonyl)-2-benzyl-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 53158007) is 6-(azepan-1-ylsulfonyl)-2-benzyl-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 6-(azepan-1-ylsulfonyl)-2-benzyl-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 6-(azepan-1-ylsulfonyl)-2-benzyl-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(Cc2ccccc2)nc2ccc(S(=O)(=O)N3CCCCCC3)cn12.
What is the InChIKey of 6-(azepan-1-ylsulfonyl)-2-benzyl-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is LXRGUMRJOXYGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c24-19-22-15-17(27(25,26)21-12-6-1-2-7-13-21)10-11-18(22)20-23(19)14-16-8-4-3-5-9-16/h3-5,8-11,15H,1-2,6-7,12-14H2.
What are the key properties of 6-(azepan-1-ylsulfonyl)-2-benzyl-[1,2,4]triazolo[4,3-a]pyridin-3-one?
6-(azepan-1-ylsulfonyl)-2-benzyl-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 386.48 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-ylsulfonyl)-2-benzyl-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 53158007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).