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

C18H24N4O2 — CID 137299416

IUPAC5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one
SMILESCC(C)(C)C(=O)N1CCCC(c2nn(-c3ccccc3)c(=O)[nH]2)C1
InChIInChI=1S/C18H24N4O2/c1-18(2,3)16(23)21-11-7-8-13(12-21)15-19-17(24)22(20-15)14-9-5-4-6-10-14/h4-6,9-10,13H,7-8,11-12H2,1-3H3,(H,19,20,24)
InChIKeyYOXXBDVXVNLZNM-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.31
Rot. Bonds2

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

5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one (PubChem CID 137299416) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one
PubChem CID137299416
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one
SMILESCC(C)(C)C(=O)N1CCCC(c2nn(-c3ccccc3)c(=O)[nH]2)C1
InChIInChI=1S/C18H24N4O2/c1-18(2,3)16(23)21-11-7-8-13(12-21)15-19-17(24)22(20-15)14-9-5-4-6-10-14/h4-6,9-10,13H,7-8,11-12H2,1-3H3,(H,19,20,24)
InChIKeyYOXXBDVXVNLZNM-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

N-Cyclopentyl-N'-(5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl)urea
CID 44420239
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one
CID 137299324
4-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-N-phenylpiperidine-1-carboxamide
CID 137299344
5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one
CID 137299492
N-benzyl-4-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 71793141
5-{1-[2-(ethylthio)propanoyl]piperidin-4-yl}-2-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56720765
3-(1-acetylpiperidin-4-yl)-1-methyl-4-phenyl-1H-1,2,4-triazol-5(4H)-one
CID 71793114
3-(1-butyrylpiperidin-4-yl)-1-methyl-4-phenyl-1H-1,2,4-triazol-5(4H)-one
CID 71793115
N-cyclopropyl-2-[4-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
CID 71793780
N-methyl-2-(4-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl)acetamide
CID 71793786
N-(4-Methylphenyl)-2-{3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyridin-2-YL}acetamide
CID 75526903
N-ethyl-4-((4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl)piperidine-1-carboxamide
CID 91628692

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one (CID 137299416) is 5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one is CC(C)(C)C(=O)N1CCCC(c2nn(-c3ccccc3)c(=O)[nH]2)C1.
What is the InChIKey of 5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one?
The InChIKey is YOXXBDVXVNLZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-18(2,3)16(23)21-11-7-8-13(12-21)15-19-17(24)22(20-15)14-9-5-4-6-10-14/h4-6,9-10,13H,7-8,11-12H2,1-3H3,(H,19,20,24).
What are the key properties of 5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one?
5-[1-(2,2-dimethylpropanoyl)piperidin-3-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-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).