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

C22H24N4O2 — CID 91809791

IUPAC3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(C)cc(C(=O)N2CCC(c3n[nH]c(=O)n3-c3ccccc3)CC2)c1
InChIInChI=1S/C22H24N4O2/c1-15-12-16(2)14-18(13-15)21(27)25-10-8-17(9-11-25)20-23-24-22(28)26(20)19-6-4-3-5-7-19/h3-7,12-14,17H,8-11H2,1-2H3,(H,24,28)
InChIKeyWPMKFCNLFJHVRM-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.20
Rot. Bonds3

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

3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one (PubChem CID 91809791) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
PubChem CID91809791
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(C)cc(C(=O)N2CCC(c3n[nH]c(=O)n3-c3ccccc3)CC2)c1
InChIInChI=1S/C22H24N4O2/c1-15-12-16(2)14-18(13-15)21(27)25-10-8-17(9-11-25)20-23-24-22(28)26(20)19-6-4-3-5-7-19/h3-7,12-14,17H,8-11H2,1-2H3,(H,24,28)
InChIKeyWPMKFCNLFJHVRM-UHFFFAOYSA-N
XLogP3.20
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 56709135
6-[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 56708356
3-[1-(2,3-dichlorobenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 122172189
4-phenyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91809903
3-[1-(2-ethoxybenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 91809875
3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
CID 91906942
4-(4-methylphenyl)-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890702
4-(4-methylphenyl)-3-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91906953
3-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
CID 91890697
3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
CID 91809967
3-[(3R)-1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 95222667
3-[1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 56719208

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one (CID 91809791) is 3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one is Cc1cc(C)cc(C(=O)N2CCC(c3n[nH]c(=O)n3-c3ccccc3)CC2)c1.
What is the InChIKey of 3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The InChIKey is WPMKFCNLFJHVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-15-12-16(2)14-18(13-15)21(27)25-10-8-17(9-11-25)20-23-24-22(28)26(20)19-6-4-3-5-7-19/h3-7,12-14,17H,8-11H2,1-2H3,(H,24,28).
What are the key properties of 3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one has a molecular weight of 376.46 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91809791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).