5-(1-benzoylpiperidin-4-yl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one

C20H19FN4O2 — CID 137299390

IUPAC5-(1-benzoylpiperidin-4-yl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
SMILESO=C(c1ccccc1)N1CCC(c2nn(-c3ccc(F)cc3)c(=O)[nH]2)CC1
InChIInChI=1S/C20H19FN4O2/c21-16-6-8-17(9-7-16)25-20(27)22-18(23-25)14-10-12-24(13-11-14)19(26)15-4-2-1-3-5-15/h1-9,14H,10-13H2,(H,22,23,27)
InChIKeyDAHCXIKQIMAKBM-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.72
Rot. Bonds3

About 5-(1-benzoylpiperidin-4-yl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one

5-(1-benzoylpiperidin-4-yl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one (PubChem CID 137299390) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is 5-(1-benzoylpiperidin-4-yl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(1-benzoylpiperidin-4-yl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
PubChem CID137299390
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Name5-(1-benzoylpiperidin-4-yl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
SMILESO=C(c1ccccc1)N1CCC(c2nn(-c3ccc(F)cc3)c(=O)[nH]2)CC1
InChIInChI=1S/C20H19FN4O2/c21-16-6-8-17(9-7-16)25-20(27)22-18(23-25)14-10-12-24(13-11-14)19(26)15-4-2-1-3-5-15/h1-9,14H,10-13H2,(H,22,23,27)
InChIKeyDAHCXIKQIMAKBM-UHFFFAOYSA-N
XLogP2.72
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-N,4-N-diethyl-1-N-[3-[[6-oxo-3-[3-(trifluoromethyl)anilino]pyridazin-1-yl]methyl]phenyl]piperidine-1,4-dicarboxamide
CID 72196529
4-(aminomethyl)-N-[(1S)-1-(5-oxo-1-phenyl-4H-1,2,4-triazol-3-yl)-2-phenylethyl]cyclohexane-1-carboxamide
CID 136402490
5-[1-(3-fluorobenzoyl)piperidin-4-yl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809760
5-{1-[(3-fluorophenyl)acetyl]piperidin-4-yl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809818
2-(4-Fluorophenyl)-8-(2-methylbenzoyl)-1,2,4,8-tetraazaspiro[4.5]decan-3-one
CID 91890973
3-[1-(2-Chloro-4-fluorobenzoyl)piperidin-4-YL]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91906945
4-Cyclopentylimino-1-(3,5-difluorophenyl)-9-(2-fluorobenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one
CID 137298990
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one
CID 137299324
5-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
CID 137299337
4-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-N-phenylpiperidine-1-carboxamide
CID 137299344
2-(4-chlorophenyl)-5-[1-(2-fluorobenzoyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
CID 137299353
5-[1-(4-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
CID 137299490

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzoylpiperidin-4-yl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(1-benzoylpiperidin-4-yl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one (CID 137299390) is 5-(1-benzoylpiperidin-4-yl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(1-benzoylpiperidin-4-yl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(1-benzoylpiperidin-4-yl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one is O=C(c1ccccc1)N1CCC(c2nn(-c3ccc(F)cc3)c(=O)[nH]2)CC1.
What is the InChIKey of 5-(1-benzoylpiperidin-4-yl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one?
The InChIKey is DAHCXIKQIMAKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2/c21-16-6-8-17(9-7-16)25-20(27)22-18(23-25)14-10-12-24(13-11-14)19(26)15-4-2-1-3-5-15/h1-9,14H,10-13H2,(H,22,23,27).
What are the key properties of 5-(1-benzoylpiperidin-4-yl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one?
5-(1-benzoylpiperidin-4-yl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one has a molecular weight of 366.40 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzoylpiperidin-4-yl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).