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

C23H28N4O2 — CID 177143428

IUPAC5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C3CCCN(Cc4cc(C)cc(C)c4)C3)[nH]c2=O)cc1
InChIInChI=1S/C23H28N4O2/c1-16-11-17(2)13-18(12-16)14-26-10-4-5-19(15-26)22-24-23(28)27(25-22)20-6-8-21(29-3)9-7-20/h6-9,11-13,19H,4-5,10,14-15H2,1-3H3,(H,24,25,28)
InChIKeyHFLHXLVDYXUNKL-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.57
Rot. Bonds5

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

5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one (PubChem CID 177143428) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
PubChem CID177143428
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C3CCCN(Cc4cc(C)cc(C)c4)C3)[nH]c2=O)cc1
InChIInChI=1S/C23H28N4O2/c1-16-11-17(2)13-18(12-16)14-26-10-4-5-19(15-26)22-24-23(28)27(25-22)20-6-8-21(29-3)9-7-20/h6-9,11-13,19H,4-5,10,14-15H2,1-3H3,(H,24,25,28)
InChIKeyHFLHXLVDYXUNKL-UHFFFAOYSA-N
XLogP3.57
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one with MolForge

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Related Compounds

2-(4-methoxyphenyl)-5-[1-(2-pyridin-3-ylethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
CID 177143911
2-(4-methoxyphenyl)-5-[1-(2-pyridin-2-ylethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
CID 177143789
5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one
CID 137299492
1-[(3,5-dimethoxyphenyl)methyl]-3-(5-methyl-1H-imidazol-2-yl)piperidine
CID 110104080
5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299266
5-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]-2-isoquinolin-5-yl-4H-1,2,4-triazol-3-one
CID 177143483
5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299467
2-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one
CID 136881140
2-(4-methoxyphenyl)-5-[1-(2-methylbenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299270
(3R)-1-[(4-methoxyphenyl)methyl]-3-(4-methyl-1H-pyrazol-5-yl)piperidine
CID 95844793
2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136850333
2-[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136869629

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one (CID 177143428) is 5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one is COc1ccc(-n2nc(C3CCCN(Cc4cc(C)cc(C)c4)C3)[nH]c2=O)cc1.
What is the InChIKey of 5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The InChIKey is HFLHXLVDYXUNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-16-11-17(2)13-18(12-16)14-26-10-4-5-19(15-26)22-24-23(28)27(25-22)20-6-8-21(29-3)9-7-20/h6-9,11-13,19H,4-5,10,14-15H2,1-3H3,(H,24,25,28).
What are the key properties of 5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one has a molecular weight of 392.50 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 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]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 177143428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).