2-methyl-4-(2-phenylethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one

C16H22N4O — CID 86820477

IUPAC2-methyl-4-(2-phenylethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCNCC2)n(CCc2ccccc2)c1=O
InChIInChI=1S/C16H22N4O/c1-19-16(21)20(12-9-13-5-3-2-4-6-13)15(18-19)14-7-10-17-11-8-14/h2-6,14,17H,7-12H2,1H3
InChIKeyLMUDLRQDGKKNJP-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.29
Rot. Bonds4

About 2-methyl-4-(2-phenylethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one

2-methyl-4-(2-phenylethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one (PubChem CID 86820477) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-methyl-4-(2-phenylethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-4-(2-phenylethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one
PubChem CID86820477
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name2-methyl-4-(2-phenylethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCNCC2)n(CCc2ccccc2)c1=O
InChIInChI=1S/C16H22N4O/c1-19-16(21)20(12-9-13-5-3-2-4-6-13)15(18-19)14-7-10-17-11-8-14/h2-6,14,17H,7-12H2,1H3
InChIKeyLMUDLRQDGKKNJP-UHFFFAOYSA-N
XLogP1.29
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-4-(2-phenylethyl)-5-piperidin-4-yl-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 2-methyl-4-(2-phenylethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-4-(2-phenylethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one (CID 86820477) is 2-methyl-4-(2-phenylethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-4-(2-phenylethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-4-(2-phenylethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one is Cn1nc(C2CCNCC2)n(CCc2ccccc2)c1=O.
What is the InChIKey of 2-methyl-4-(2-phenylethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one?
The InChIKey is LMUDLRQDGKKNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-19-16(21)20(12-9-13-5-3-2-4-6-13)15(18-19)14-7-10-17-11-8-14/h2-6,14,17H,7-12H2,1H3.
What are the key properties of 2-methyl-4-(2-phenylethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one?
2-methyl-4-(2-phenylethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one has a molecular weight of 286.38 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-phenylethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 86820477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).