2-methyl-2-[3-[1-(4-methylphenyl)cyclobutyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]pentan-3-one

C23H27N3O — CID 58520998

IUPAC2-methyl-2-[3-[1-(4-methylphenyl)cyclobutyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]pentan-3-one
SMILESCCC(=O)C(C)(C)c1cccn2c(C3(c4ccc(C)cc4)CCC3)nnc12
InChIInChI=1S/C23H27N3O/c1-5-19(27)22(3,4)18-8-6-15-26-20(18)24-25-21(26)23(13-7-14-23)17-11-9-16(2)10-12-17/h6,8-12,15H,5,7,13-14H2,1-4H3
InChIKeyVGLAYMQFAVHMFO-UHFFFAOYSA-N
MW361.49 g/mol
LogP4.76
Rot. Bonds5

About 2-methyl-2-[3-[1-(4-methylphenyl)cyclobutyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]pentan-3-one

2-methyl-2-[3-[1-(4-methylphenyl)cyclobutyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]pentan-3-one (PubChem CID 58520998) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-methyl-2-[3-[1-(4-methylphenyl)cyclobutyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]pentan-3-one.

Molecular Properties

Compound Name2-methyl-2-[3-[1-(4-methylphenyl)cyclobutyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]pentan-3-one
PubChem CID58520998
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name2-methyl-2-[3-[1-(4-methylphenyl)cyclobutyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]pentan-3-one
SMILESCCC(=O)C(C)(C)c1cccn2c(C3(c4ccc(C)cc4)CCC3)nnc12
InChIInChI=1S/C23H27N3O/c1-5-19(27)22(3,4)18-8-6-15-26-20(18)24-25-21(26)23(13-7-14-23)17-11-9-16(2)10-12-17/h6,8-12,15H,5,7,13-14H2,1-4H3
InChIKeyVGLAYMQFAVHMFO-UHFFFAOYSA-N
XLogP4.76
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-methyl-2-[3-[1-(4-methylphenyl)cyclobutyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]pentan-3-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[1-(4-methylphenyl)cyclobutyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]pentan-3-one?
The IUPAC name of 2-methyl-2-[3-[1-(4-methylphenyl)cyclobutyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]pentan-3-one (CID 58520998) is 2-methyl-2-[3-[1-(4-methylphenyl)cyclobutyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]pentan-3-one.
What is the SMILES notation for 2-methyl-2-[3-[1-(4-methylphenyl)cyclobutyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]pentan-3-one?
The canonical SMILES for 2-methyl-2-[3-[1-(4-methylphenyl)cyclobutyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]pentan-3-one is CCC(=O)C(C)(C)c1cccn2c(C3(c4ccc(C)cc4)CCC3)nnc12.
What is the InChIKey of 2-methyl-2-[3-[1-(4-methylphenyl)cyclobutyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]pentan-3-one?
The InChIKey is VGLAYMQFAVHMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O/c1-5-19(27)22(3,4)18-8-6-15-26-20(18)24-25-21(26)23(13-7-14-23)17-11-9-16(2)10-12-17/h6,8-12,15H,5,7,13-14H2,1-4H3.
What are the key properties of 2-methyl-2-[3-[1-(4-methylphenyl)cyclobutyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]pentan-3-one?
2-methyl-2-[3-[1-(4-methylphenyl)cyclobutyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]pentan-3-one has a molecular weight of 361.49 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-[1-(4-methylphenyl)cyclobutyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]pentan-3-one is sourced from PubChem (CID 58520998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).