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

C18H14ClN4O+ — CID 146369609

IUPAC5-[(6-chloro-3-pyridinyl)methyl]-1-phenyl-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-one
SMILESO=c1[nH][n+]2c(Cc3ccc(Cl)nc3)cccc2n1-c1ccccc1
InChIInChI=1S/C18H13ClN4O/c19-16-10-9-13(12-20-16)11-15-7-4-8-17-22(18(24)21-23(15)17)14-5-2-1-3-6-14/h1-10,12H,11H2/p+1
InChIKeyZMWXZAUPKKCDLQ-UHFFFAOYSA-O
MW337.79 g/mol
LogP2.54
Rot. Bonds3

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

5-[(6-chloro-3-pyridinyl)methyl]-1-phenyl-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-one (PubChem CID 146369609) has the molecular formula C18H14ClN4O+ and a molecular weight of 337.79 g/mol. Its IUPAC name is 5-[(6-chloro-3-pyridinyl)methyl]-1-phenyl-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-one.

Molecular Properties

Compound Name5-[(6-chloro-3-pyridinyl)methyl]-1-phenyl-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-one
PubChem CID146369609
Molecular FormulaC18H14ClN4O+
Molecular Weight337.79 g/mol
Exact Mass337.09
IUPAC Name5-[(6-chloro-3-pyridinyl)methyl]-1-phenyl-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-one
SMILESO=c1[nH][n+]2c(Cc3ccc(Cl)nc3)cccc2n1-c1ccccc1
InChIInChI=1S/C18H13ClN4O/c19-16-10-9-13(12-20-16)11-15-7-4-8-17-22(18(24)21-23(15)17)14-5-2-1-3-6-14/h1-10,12H,11H2/p+1
InChIKeyZMWXZAUPKKCDLQ-UHFFFAOYSA-O
XLogP2.54
TPSA54.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(6-chloro-3-pyridinyl)methyl]-1-(2-methylsulfonylethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-one
CID 153404245
methyl 2-[5-[(6-chloro-3-pyridinyl)methyl]-2-oxo-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-1-yl]acetate
CID 153404243
6-chloro-1-phenyl-3H-imidazo[4,5-c]pyridin-2-one
CID 163220152
3-[(3-aminophenyl)methyl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 102655299
4-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one
CID 55217466
1,7-bis[(6-chloro-3-pyridinyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102314847
(6-chloro-3-pyridinyl)methyl 2-(1-phenylpyrazol-4-yl)acetate
CID 46542882
2-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525320
6-[(6-chloro-3-pyridinyl)methyl]-2-N-(2,2-difluoroethyl)pyridin-1-ium-1,2-diamine
CID 153404258
5-[(4-chlorophenyl)methyl]-2-(diethylamino)-3-phenylpyrimidin-4-one
CID 102458543
2-chloro-5-(iodomethyl)pyridine
CID 11149463
1-[(6-chloro-3-pyridinyl)methyl]imidazolidine-2,4-dione
CID 122226815

Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-3-pyridinyl)methyl]-1-phenyl-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-one?
The IUPAC name of 5-[(6-chloro-3-pyridinyl)methyl]-1-phenyl-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-one (CID 146369609) is 5-[(6-chloro-3-pyridinyl)methyl]-1-phenyl-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-phenyl-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-one?
The canonical SMILES for 5-[(6-chloro-3-pyridinyl)methyl]-1-phenyl-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-one is O=c1[nH][n+]2c(Cc3ccc(Cl)nc3)cccc2n1-c1ccccc1.
What is the InChIKey of 5-[(6-chloro-3-pyridinyl)methyl]-1-phenyl-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-one?
The InChIKey is ZMWXZAUPKKCDLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H13ClN4O/c19-16-10-9-13(12-20-16)11-15-7-4-8-17-22(18(24)21-23(15)17)14-5-2-1-3-6-14/h1-10,12H,11H2/p+1.
What are the key properties of 5-[(6-chloro-3-pyridinyl)methyl]-1-phenyl-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-one?
5-[(6-chloro-3-pyridinyl)methyl]-1-phenyl-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-one has a molecular weight of 337.79 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-3-pyridinyl)methyl]-1-phenyl-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-one is sourced from PubChem (CID 146369609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).