2-[(3-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

C22H19ClN4O3S — CID 53135167

IUPAC2-[(3-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(Cc2cccc(Cl)c2)nc2c(S(=O)(=O)N3CCc4ccccc4C3)cccn12
InChIInChI=1S/C22H19ClN4O3S/c23-19-8-3-5-16(13-19)14-27-22(28)26-11-4-9-20(21(26)24-27)31(29,30)25-12-10-17-6-1-2-7-18(17)15-25/h1-9,11,13H,10,12,14-15H2
InChIKeyXUQWFOKDZXZKOS-UHFFFAOYSA-N
MW454.94 g/mol
LogP2.94
Rot. Bonds4

About 2-[(3-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[(3-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 53135167) has the molecular formula C22H19ClN4O3S and a molecular weight of 454.94 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID53135167
Molecular FormulaC22H19ClN4O3S
Molecular Weight454.94 g/mol
Exact Mass454.09
IUPAC Name2-[(3-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(Cc2cccc(Cl)c2)nc2c(S(=O)(=O)N3CCc4ccccc4C3)cccn12
InChIInChI=1S/C22H19ClN4O3S/c23-19-8-3-5-16(13-19)14-27-22(28)26-11-4-9-20(21(26)24-27)31(29,30)25-12-10-17-6-1-2-7-18(17)15-25/h1-9,11,13H,10,12,14-15H2
InChIKeyXUQWFOKDZXZKOS-UHFFFAOYSA-N
XLogP2.94
TPSA76.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53135162
2-[(2-chlorophenyl)methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53135131
2-[(3-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 115579341
1-[(3-chlorophenyl)methyl]-4-(2-chlorophenyl)sulfonylpiperazine
CID 9391386
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
2-butyl-8-morpholin-4-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53135194
N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]-1-pyridin-4-ylmethanamine
CID 59826437
3-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorophenyl]benzamide
CID 18892858
3-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3-benzothiazol-2-one
CID 100740124
2-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline
CID 59826086
1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]piperazine
CID 1364863
2-(2-methyl-3-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 35288166

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 53135167) is 2-[(3-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(Cc2cccc(Cl)c2)nc2c(S(=O)(=O)N3CCc4ccccc4C3)cccn12.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is XUQWFOKDZXZKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3S/c23-19-8-3-5-16(13-19)14-27-22(28)26-11-4-9-20(21(26)24-27)31(29,30)25-12-10-17-6-1-2-7-18(17)15-25/h1-9,11,13H,10,12,14-15H2.
What are the key properties of 2-[(3-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[(3-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 454.94 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 53135167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).