2-[(2-methylphenyl)methyl]-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one

C18H20N4O3S — CID 53157954

IUPAC2-[(2-methylphenyl)methyl]-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCc1ccccc1Cn1nc2ccc(S(=O)(=O)N3CCCC3)cn2c1=O
InChIInChI=1S/C18H20N4O3S/c1-14-6-2-3-7-15(14)12-22-18(23)21-13-16(8-9-17(21)19-22)26(24,25)20-10-4-5-11-20/h2-3,6-9,13H,4-5,10-12H2,1H3
InChIKeyOVWNHNPJSJTHFW-UHFFFAOYSA-N
MW372.45 g/mol
LogP1.64
Rot. Bonds4

About 2-[(2-methylphenyl)methyl]-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[(2-methylphenyl)methyl]-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 53157954) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methyl]-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[(2-methylphenyl)methyl]-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID53157954
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name2-[(2-methylphenyl)methyl]-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCc1ccccc1Cn1nc2ccc(S(=O)(=O)N3CCCC3)cn2c1=O
InChIInChI=1S/C18H20N4O3S/c1-14-6-2-3-7-15(14)12-22-18(23)21-13-16(8-9-17(21)19-22)26(24,25)20-10-4-5-11-20/h2-3,6-9,13H,4-5,10-12H2,1H3
InChIKeyOVWNHNPJSJTHFW-UHFFFAOYSA-N
XLogP1.64
TPSA76.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(2-methylphenyl)methyl]-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one with MolForge

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Related Compounds

6-(azepan-1-ylsulfonyl)-2-benzyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53158007
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
3-[(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzonitrile
CID 53157958
ethyl (2R)-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate
CID 95099159
2-[(2-chlorophenyl)methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53135131
N-[(2-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 9251559
4-methyl-2-[(2-methylphenyl)methyl]-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
CID 30864584
5-(azepan-1-ylsulfonyl)-2-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 28590332
(2-methylphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 7767619
N-[(2-methylphenyl)methyl]-1-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)imidazole-4-carboxamide
CID 53179297
2-methyl-1-[(2-methylphenyl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111360211
1-[(2-methylphenyl)methyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 113073947

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methyl]-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[(2-methylphenyl)methyl]-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 53157954) is 2-[(2-methylphenyl)methyl]-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[(2-methylphenyl)methyl]-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[(2-methylphenyl)methyl]-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one is Cc1ccccc1Cn1nc2ccc(S(=O)(=O)N3CCCC3)cn2c1=O.
What is the InChIKey of 2-[(2-methylphenyl)methyl]-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is OVWNHNPJSJTHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-14-6-2-3-7-15(14)12-22-18(23)21-13-16(8-9-17(21)19-22)26(24,25)20-10-4-5-11-20/h2-3,6-9,13H,4-5,10-12H2,1H3.
What are the key properties of 2-[(2-methylphenyl)methyl]-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[(2-methylphenyl)methyl]-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 372.45 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methyl]-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 53157954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).