5-[(6-chloro-3-pyridinyl)methyl]-1-(2-methylsulfonylethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-one

C15H16ClN4O3S+ — CID 153404245

IUPAC5-[(6-chloro-3-pyridinyl)methyl]-1-(2-methylsulfonylethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-one
SMILESCS(=O)(=O)CCn1c(=O)[nH][n+]2c(Cc3ccc(Cl)nc3)cccc12
InChIInChI=1S/C15H15ClN4O3S/c1-24(22,23)8-7-19-14-4-2-3-12(20(14)18-15(19)21)9-11-5-6-13(16)17-10-11/h2-6,10H,7-9H2,1H3/p+1
InChIKeyPXJWJYUVEGPZNJ-UHFFFAOYSA-O
MW367.84 g/mol
LogP0.60
Rot. Bonds5

About 5-[(6-chloro-3-pyridinyl)methyl]-1-(2-methylsulfonylethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-one

5-[(6-chloro-3-pyridinyl)methyl]-1-(2-methylsulfonylethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-one (PubChem CID 153404245) has the molecular formula C15H16ClN4O3S+ and a molecular weight of 367.84 g/mol. Its IUPAC name is 5-[(6-chloro-3-pyridinyl)methyl]-1-(2-methylsulfonylethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-one.

Molecular Properties

Compound Name5-[(6-chloro-3-pyridinyl)methyl]-1-(2-methylsulfonylethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-one
PubChem CID153404245
Molecular FormulaC15H16ClN4O3S+
Molecular Weight367.84 g/mol
Exact Mass367.06
IUPAC Name5-[(6-chloro-3-pyridinyl)methyl]-1-(2-methylsulfonylethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-one
SMILESCS(=O)(=O)CCn1c(=O)[nH][n+]2c(Cc3ccc(Cl)nc3)cccc12
InChIInChI=1S/C15H15ClN4O3S/c1-24(22,23)8-7-19-14-4-2-3-12(20(14)18-15(19)21)9-11-5-6-13(16)17-10-11/h2-6,10H,7-9H2,1H3/p+1
InChIKeyPXJWJYUVEGPZNJ-UHFFFAOYSA-O
XLogP0.60
TPSA88.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-3-pyridinyl)methyl]-1-(2-methylsulfonylethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-one?
The IUPAC name of 5-[(6-chloro-3-pyridinyl)methyl]-1-(2-methylsulfonylethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-one (CID 153404245) is 5-[(6-chloro-3-pyridinyl)methyl]-1-(2-methylsulfonylethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-one.
What is the SMILES notation for 5-[(6-chloro-3-pyridinyl)methyl]-1-(2-methylsulfonylethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-one?
The canonical SMILES for 5-[(6-chloro-3-pyridinyl)methyl]-1-(2-methylsulfonylethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-one is CS(=O)(=O)CCn1c(=O)[nH][n+]2c(Cc3ccc(Cl)nc3)cccc12.
What is the InChIKey of 5-[(6-chloro-3-pyridinyl)methyl]-1-(2-methylsulfonylethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-one?
The InChIKey is PXJWJYUVEGPZNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15ClN4O3S/c1-24(22,23)8-7-19-14-4-2-3-12(20(14)18-15(19)21)9-11-5-6-13(16)17-10-11/h2-6,10H,7-9H2,1H3/p+1.
What are the key properties of 5-[(6-chloro-3-pyridinyl)methyl]-1-(2-methylsulfonylethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-one?
5-[(6-chloro-3-pyridinyl)methyl]-1-(2-methylsulfonylethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-one has a molecular weight of 367.84 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-3-pyridinyl)methyl]-1-(2-methylsulfonylethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-one is sourced from PubChem (CID 153404245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).