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

C17H17ClN4O3S — CID 53135131

IUPAC2-[(2-chlorophenyl)methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(Cc2ccccc2Cl)nc2c(S(=O)(=O)N3CCCC3)cccn12
InChIInChI=1S/C17H17ClN4O3S/c18-14-7-2-1-6-13(14)12-22-17(23)21-11-5-8-15(16(21)19-22)26(24,25)20-9-3-4-10-20/h1-2,5-8,11H,3-4,9-10,12H2
InChIKeyZVWFFBYAJIUESN-UHFFFAOYSA-N
MW392.87 g/mol
LogP1.98
Rot. Bonds4

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

2-[(2-chlorophenyl)methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 53135131) has the molecular formula C17H17ClN4O3S and a molecular weight of 392.87 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID53135131
Molecular FormulaC17H17ClN4O3S
Molecular Weight392.87 g/mol
Exact Mass392.07
IUPAC Name2-[(2-chlorophenyl)methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(Cc2ccccc2Cl)nc2c(S(=O)(=O)N3CCCC3)cccn12
InChIInChI=1S/C17H17ClN4O3S/c18-14-7-2-1-6-13(14)12-22-17(23)21-11-5-8-15(16(21)19-22)26(24,25)20-9-3-4-10-20/h1-2,5-8,11H,3-4,9-10,12H2
InChIKeyZVWFFBYAJIUESN-UHFFFAOYSA-N
XLogP1.98
TPSA76.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.87
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 53135131) is 2-[(2-chlorophenyl)methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(Cc2ccccc2Cl)nc2c(S(=O)(=O)N3CCCC3)cccn12.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is ZVWFFBYAJIUESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O3S/c18-14-7-2-1-6-13(14)12-22-17(23)21-11-5-8-15(16(21)19-22)26(24,25)20-9-3-4-10-20/h1-2,5-8,11H,3-4,9-10,12H2.
What are the key properties of 2-[(2-chlorophenyl)methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[(2-chlorophenyl)methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 392.87 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 53135131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).