3-(2,4-dimethylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one

C18H24N4O — CID 56826322

IUPAC3-(2,4-dimethylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2CCCC(n3cncn3)C2)c(C)c1
InChIInChI=1S/C18H24N4O/c1-14-5-6-16(15(2)10-14)7-8-18(23)21-9-3-4-17(11-21)22-13-19-12-20-22/h5-6,10,12-13,17H,3-4,7-9,11H2,1-2H3
InChIKeyVSMRLXMDXXGVDW-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.69
Rot. Bonds4

About 3-(2,4-dimethylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one

3-(2,4-dimethylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one (PubChem CID 56826322) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
PubChem CID56826322
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name3-(2,4-dimethylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2CCCC(n3cncn3)C2)c(C)c1
InChIInChI=1S/C18H24N4O/c1-14-5-6-16(15(2)10-14)7-8-18(23)21-9-3-4-17(11-21)22-13-19-12-20-22/h5-6,10,12-13,17H,3-4,7-9,11H2,1-2H3
InChIKeyVSMRLXMDXXGVDW-UHFFFAOYSA-N
XLogP2.69
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(2,4-dimethylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-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 3-(2,4-dimethylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2,4-dimethylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one (CID 56826322) is 3-(2,4-dimethylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,4-dimethylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one is Cc1ccc(CCC(=O)N2CCCC(n3cncn3)C2)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
The InChIKey is VSMRLXMDXXGVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-14-5-6-16(15(2)10-14)7-8-18(23)21-9-3-4-17(11-21)22-13-19-12-20-22/h5-6,10,12-13,17H,3-4,7-9,11H2,1-2H3.
What are the key properties of 3-(2,4-dimethylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
3-(2,4-dimethylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one has a molecular weight of 312.42 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 56826322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).