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

C21H21FN4O2 — CID 137299549

IUPAC2-benzyl-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESO=C(c1ccc(F)cc1)N1CCC(c2nn(Cc3ccccc3)c(=O)[nH]2)CC1
InChIInChI=1S/C21H21FN4O2/c22-18-8-6-17(7-9-18)20(27)25-12-10-16(11-13-25)19-23-21(28)26(24-19)14-15-4-2-1-3-5-15/h1-9,16H,10-14H2,(H,23,24,28)
InChIKeyQRDBYDFKRQCTDF-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.78
Rot. Bonds4

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

2-benzyl-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one (PubChem CID 137299549) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 2-benzyl-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-benzyl-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
PubChem CID137299549
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name2-benzyl-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESO=C(c1ccc(F)cc1)N1CCC(c2nn(Cc3ccccc3)c(=O)[nH]2)CC1
InChIInChI=1S/C21H21FN4O2/c22-18-8-6-17(7-9-18)20(27)25-12-10-16(11-13-25)19-23-21(28)26(24-19)14-15-4-2-1-3-5-15/h1-9,16H,10-14H2,(H,23,24,28)
InChIKeyQRDBYDFKRQCTDF-UHFFFAOYSA-N
XLogP2.78
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-5-[4-(phenylformamido)butyl]-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 24901506
5-[1-(3,5-difluorobenzoyl)-4-piperidyl]-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91920084
5-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
CID 137299337
2-(4-fluorophenyl)-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
CID 137299493
2-benzyl-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299559
5-[1-(3-fluorobenzoyl)piperidin-4-yl]-4-(4-methylbenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809882
5-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-(4-fluorobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91810096
2-(4-fluorophenyl)-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299343
5-(1-benzoylpiperidin-4-yl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
CID 137299390
4-bromo-2-fluoro-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide
CID 45905976
N-{3-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl}-4-fluorobenzamide
CID 56713233
4-benzyl-2-(3,4-difluorobenzyl)-5-(4-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one hydrochloride
CID 56864947

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-benzyl-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one (CID 137299549) is 2-benzyl-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-benzyl-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-benzyl-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one is O=C(c1ccc(F)cc1)N1CCC(c2nn(Cc3ccccc3)c(=O)[nH]2)CC1.
What is the InChIKey of 2-benzyl-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The InChIKey is QRDBYDFKRQCTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c22-18-8-6-17(7-9-18)20(27)25-12-10-16(11-13-25)19-23-21(28)26(24-19)14-15-4-2-1-3-5-15/h1-9,16H,10-14H2,(H,23,24,28).
What are the key properties of 2-benzyl-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
2-benzyl-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one has a molecular weight of 380.42 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).