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

C22H24N4O3 — CID 137299270

IUPAC2-(4-methoxyphenyl)-5-[1-(2-methylbenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C3CCN(C(=O)c4ccccc4C)CC3)[nH]c2=O)cc1
InChIInChI=1S/C22H24N4O3/c1-15-5-3-4-6-19(15)21(27)25-13-11-16(12-14-25)20-23-22(28)26(24-20)17-7-9-18(29-2)10-8-17/h3-10,16H,11-14H2,1-2H3,(H,23,24,28)
InChIKeyMWDYQZQKQLEGLG-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.90
Rot. Bonds4

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

2-(4-methoxyphenyl)-5-[1-(2-methylbenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one (PubChem CID 137299270) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-[1-(2-methylbenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-[1-(2-methylbenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
PubChem CID137299270
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name2-(4-methoxyphenyl)-5-[1-(2-methylbenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C3CCN(C(=O)c4ccccc4C)CC3)[nH]c2=O)cc1
InChIInChI=1S/C22H24N4O3/c1-15-5-3-4-6-19(15)21(27)25-13-11-16(12-14-25)20-23-22(28)26(24-20)17-7-9-18(29-2)10-8-17/h3-10,16H,11-14H2,1-2H3,(H,23,24,28)
InChIKeyMWDYQZQKQLEGLG-UHFFFAOYSA-N
XLogP2.90
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299467
2-(4-fluorophenyl)-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299391
5-[1-(4-methylbenzoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one
CID 137299319
5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one
CID 137299501
5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299266
[4-(2-methoxyphenyl)piperidin-1-yl]-(2-methylphenyl)methanone
CID 2728064
[3-(4-methoxyphenyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 121146942
2-(4-fluorophenyl)-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299343
5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 177143428
2-(4-methoxyphenyl)-5-[1-(2-pyridin-2-ylethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
CID 177143789
2-phenyl-5-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299455
2-(4-chlorophenyl)-5-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299392

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-[1-(2-methylbenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-methoxyphenyl)-5-[1-(2-methylbenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one (CID 137299270) is 2-(4-methoxyphenyl)-5-[1-(2-methylbenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-[1-(2-methylbenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-methoxyphenyl)-5-[1-(2-methylbenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one is COc1ccc(-n2nc(C3CCN(C(=O)c4ccccc4C)CC3)[nH]c2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-[1-(2-methylbenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The InChIKey is MWDYQZQKQLEGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-15-5-3-4-6-19(15)21(27)25-13-11-16(12-14-25)20-23-22(28)26(24-20)17-7-9-18(29-2)10-8-17/h3-10,16H,11-14H2,1-2H3,(H,23,24,28).
What are the key properties of 2-(4-methoxyphenyl)-5-[1-(2-methylbenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
2-(4-methoxyphenyl)-5-[1-(2-methylbenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one has a molecular weight of 392.46 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-[1-(2-methylbenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).