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

C18H24N4O2 — CID 137299501

IUPAC5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one
SMILESCC(C)(C)C(=O)N1CCC(c2nn(-c3ccccc3)c(=O)[nH]2)CC1
InChIInChI=1S/C18H24N4O2/c1-18(2,3)16(23)21-11-9-13(10-12-21)15-19-17(24)22(20-15)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,19,20,24)
InChIKeyMDJOXMZRFDTDRR-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.31
Rot. Bonds2

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

5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one (PubChem CID 137299501) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one
PubChem CID137299501
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one
SMILESCC(C)(C)C(=O)N1CCC(c2nn(-c3ccccc3)c(=O)[nH]2)CC1
InChIInChI=1S/C18H24N4O2/c1-18(2,3)16(23)21-11-9-13(10-12-21)15-19-17(24)22(20-15)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,19,20,24)
InChIKeyMDJOXMZRFDTDRR-UHFFFAOYSA-N
XLogP2.31
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-(4-methylbenzoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one
CID 137299319
2-phenyl-5-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299455
5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299467
2-(4-methoxyphenyl)-5-[1-(2-methylbenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299270
2-(4-fluorophenyl)-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299343
2-(4-chlorophenyl)-5-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299392
2-(4-fluorophenyl)-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299391
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperidin-1-yl]propan-1-one
CID 118182697
2,2-dimethyl-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 1430418
2,2-dimethyl-1-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]propan-1-one
CID 55774855
N-(3-cyclopentyl-1-phenylpyrazol-5-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 78837937
2-benzyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121115397

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one (CID 137299501) is 5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one is CC(C)(C)C(=O)N1CCC(c2nn(-c3ccccc3)c(=O)[nH]2)CC1.
What is the InChIKey of 5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one?
The InChIKey is MDJOXMZRFDTDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-18(2,3)16(23)21-11-9-13(10-12-21)15-19-17(24)22(20-15)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,19,20,24).
What are the key properties of 5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one?
5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one has a molecular weight of 328.42 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).