2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C19H23N3O — CID 51113728

IUPAC2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCc1cc(C(C)(C)C)cc(C)c1Cn1nc2ccccn2c1=O
InChIInChI=1S/C19H23N3O/c1-13-10-15(19(3,4)5)11-14(2)16(13)12-22-18(23)21-9-7-6-8-17(21)20-22/h6-11H,12H2,1-5H3
InChIKeyVSXHBZAOMKLTQY-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.46
Rot. Bonds2

About 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 51113728) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID51113728
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCc1cc(C(C)(C)C)cc(C)c1Cn1nc2ccccn2c1=O
InChIInChI=1S/C19H23N3O/c1-13-10-15(19(3,4)5)11-14(2)16(13)12-22-18(23)21-9-7-6-8-17(21)20-22/h6-11H,12H2,1-5H3
InChIKeyVSXHBZAOMKLTQY-UHFFFAOYSA-N
XLogP3.46
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one with MolForge

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Related Compounds

2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 54918458
2-[(4-ethylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 115633546
ethane;2-ethyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 177158440
2-[(2-amino-6-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 63330809
2-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 115579366
2-[(3-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 115579341
2-(2-ethylbutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 116618637
2-[2-[ethyl-(2-hydroxy-2-methylpropyl)amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 78962136
2-(5-amino-4,4-dimethylpentyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 65254173
2-[(2-bromo-5-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 65325876
2-(3-oxobutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62017704
2-(1,3-thiazol-5-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 116618638

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 51113728) is 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is Cc1cc(C(C)(C)C)cc(C)c1Cn1nc2ccccn2c1=O.
What is the InChIKey of 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is VSXHBZAOMKLTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O/c1-13-10-15(19(3,4)5)11-14(2)16(13)12-22-18(23)21-9-7-6-8-17(21)20-22/h6-11H,12H2,1-5H3.
What are the key properties of 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 309.41 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 51113728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).