4-benzyl-2-[(2S)-2-methylbutyl]-5-piperidin-4-yl-1,2,4-triazol-3-one

C19H28N4O — CID 56720642

IUPAC4-benzyl-2-[(2S)-2-methylbutyl]-5-piperidin-4-yl-1,2,4-triazol-3-one
SMILESCC[C@H](C)Cn1nc(C2CCNCC2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C19H28N4O/c1-3-15(2)13-23-19(24)22(14-16-7-5-4-6-8-16)18(21-23)17-9-11-20-12-10-17/h4-8,15,17,20H,3,9-14H2,1-2H3/t15-/m0/s1
InChIKeyKOIRIXBWAXRYBQ-HNNXBMFYSA-N
MW328.46 g/mol
LogP2.61
Rot. Bonds6

About 4-benzyl-2-[(2S)-2-methylbutyl]-5-piperidin-4-yl-1,2,4-triazol-3-one

4-benzyl-2-[(2S)-2-methylbutyl]-5-piperidin-4-yl-1,2,4-triazol-3-one (PubChem CID 56720642) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is 4-benzyl-2-[(2S)-2-methylbutyl]-5-piperidin-4-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-benzyl-2-[(2S)-2-methylbutyl]-5-piperidin-4-yl-1,2,4-triazol-3-one
PubChem CID56720642
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name4-benzyl-2-[(2S)-2-methylbutyl]-5-piperidin-4-yl-1,2,4-triazol-3-one
SMILESCC[C@H](C)Cn1nc(C2CCNCC2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C19H28N4O/c1-3-15(2)13-23-19(24)22(14-16-7-5-4-6-8-16)18(21-23)17-9-11-20-12-10-17/h4-8,15,17,20H,3,9-14H2,1-2H3/t15-/m0/s1
InChIKeyKOIRIXBWAXRYBQ-HNNXBMFYSA-N
XLogP2.61
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-benzyl-2-[(2S)-2-methylbutyl]-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 4-benzyl-2-[(2S)-2-methylbutyl]-5-piperidin-4-yl-1,2,4-triazol-3-one?
The IUPAC name of 4-benzyl-2-[(2S)-2-methylbutyl]-5-piperidin-4-yl-1,2,4-triazol-3-one (CID 56720642) is 4-benzyl-2-[(2S)-2-methylbutyl]-5-piperidin-4-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-benzyl-2-[(2S)-2-methylbutyl]-5-piperidin-4-yl-1,2,4-triazol-3-one?
The canonical SMILES for 4-benzyl-2-[(2S)-2-methylbutyl]-5-piperidin-4-yl-1,2,4-triazol-3-one is CC[C@H](C)Cn1nc(C2CCNCC2)n(Cc2ccccc2)c1=O.
What is the InChIKey of 4-benzyl-2-[(2S)-2-methylbutyl]-5-piperidin-4-yl-1,2,4-triazol-3-one?
The InChIKey is KOIRIXBWAXRYBQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N4O/c1-3-15(2)13-23-19(24)22(14-16-7-5-4-6-8-16)18(21-23)17-9-11-20-12-10-17/h4-8,15,17,20H,3,9-14H2,1-2H3/t15-/m0/s1.
What are the key properties of 4-benzyl-2-[(2S)-2-methylbutyl]-5-piperidin-4-yl-1,2,4-triazol-3-one?
4-benzyl-2-[(2S)-2-methylbutyl]-5-piperidin-4-yl-1,2,4-triazol-3-one has a molecular weight of 328.46 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[(2S)-2-methylbutyl]-5-piperidin-4-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 56720642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).