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

C21H22N4O2 — CID 137299319

IUPAC5-[1-(4-methylbenzoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one
SMILESCc1ccc(C(=O)N2CCC(c3nn(-c4ccccc4)c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C21H22N4O2/c1-15-7-9-17(10-8-15)20(26)24-13-11-16(12-14-24)19-22-21(27)25(23-19)18-5-3-2-4-6-18/h2-10,16H,11-14H2,1H3,(H,22,23,27)
InChIKeyNLGMHDYHAMJCOQ-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.89
Rot. Bonds3

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

5-[1-(4-methylbenzoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one (PubChem CID 137299319) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 5-[1-(4-methylbenzoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(4-methylbenzoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one
PubChem CID137299319
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name5-[1-(4-methylbenzoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one
SMILESCc1ccc(C(=O)N2CCC(c3nn(-c4ccccc4)c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C21H22N4O2/c1-15-7-9-17(10-8-15)20(26)24-13-11-16(12-14-24)19-22-21(27)25(23-19)18-5-3-2-4-6-18/h2-10,16H,11-14H2,1H3,(H,22,23,27)
InChIKeyNLGMHDYHAMJCOQ-UHFFFAOYSA-N
XLogP2.89
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one
CID 137299501
2-(4-fluorophenyl)-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299343
2-(4-methoxyphenyl)-5-[1-(2-methylbenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299270
2-(4-fluorophenyl)-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299391
[4-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-(4-phenylphenyl)methanone
CID 46851350
2-phenyl-5-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299455
5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one
CID 137291269
2-methyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299457
6-[4-(4-methylbenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 53081832
5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299467
[4-(4-fluorophenyl)phenyl]-[4-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone
CID 58494521
(4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 723102

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-methylbenzoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(4-methylbenzoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one (CID 137299319) is 5-[1-(4-methylbenzoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(4-methylbenzoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(4-methylbenzoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one is Cc1ccc(C(=O)N2CCC(c3nn(-c4ccccc4)c(=O)[nH]3)CC2)cc1.
What is the InChIKey of 5-[1-(4-methylbenzoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one?
The InChIKey is NLGMHDYHAMJCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-15-7-9-17(10-8-15)20(26)24-13-11-16(12-14-24)19-22-21(27)25(23-19)18-5-3-2-4-6-18/h2-10,16H,11-14H2,1H3,(H,22,23,27).
What are the key properties of 5-[1-(4-methylbenzoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one?
5-[1-(4-methylbenzoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one has a molecular weight of 362.43 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-methylbenzoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).