5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one

C19H28N4O — CID 56744596

IUPAC5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCCN(Cc3cc(C)cc(C)c3)C2)nn(C)c1=O
InChIInChI=1S/C19H28N4O/c1-5-23-18(20-21(4)19(23)24)17-7-6-8-22(13-17)12-16-10-14(2)9-15(3)11-16/h9-11,17H,5-8,12-13H2,1-4H3
InChIKeyUZJKCYZEYMCZBX-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.60
Rot. Bonds4

About 5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one

5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one (PubChem CID 56744596) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is 5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
PubChem CID56744596
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCCN(Cc3cc(C)cc(C)c3)C2)nn(C)c1=O
InChIInChI=1S/C19H28N4O/c1-5-23-18(20-21(4)19(23)24)17-7-6-8-22(13-17)12-16-10-14(2)9-15(3)11-16/h9-11,17H,5-8,12-13H2,1-4H3
InChIKeyUZJKCYZEYMCZBX-UHFFFAOYSA-N
XLogP2.60
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-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 5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one (CID 56744596) is 5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one is CCn1c(C2CCCN(Cc3cc(C)cc(C)c3)C2)nn(C)c1=O.
What is the InChIKey of 5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The InChIKey is UZJKCYZEYMCZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O/c1-5-23-18(20-21(4)19(23)24)17-7-6-8-22(13-17)12-16-10-14(2)9-15(3)11-16/h9-11,17H,5-8,12-13H2,1-4H3.
What are the key properties of 5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one has a molecular weight of 328.46 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 56744596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).