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

C13H15FN4O — CID 81488809

IUPAC4-(2-fluorophenyl)-3-piperidin-3-yl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C2CCCNC2)n1-c1ccccc1F
InChIInChI=1S/C13H15FN4O/c14-10-5-1-2-6-11(10)18-12(16-17-13(18)19)9-4-3-7-15-8-9/h1-2,5-6,9,15H,3-4,7-8H2,(H,17,19)
InChIKeyORBIJUCMAYRHOR-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.17
Rot. Bonds2

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

4-(2-fluorophenyl)-3-piperidin-3-yl-1H-1,2,4-triazol-5-one (PubChem CID 81488809) has the molecular formula C13H15FN4O and a molecular weight of 262.29 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-3-piperidin-3-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-fluorophenyl)-3-piperidin-3-yl-1H-1,2,4-triazol-5-one
PubChem CID81488809
Molecular FormulaC13H15FN4O
Molecular Weight262.29 g/mol
Exact Mass262.12
IUPAC Name4-(2-fluorophenyl)-3-piperidin-3-yl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C2CCCNC2)n1-c1ccccc1F
InChIInChI=1S/C13H15FN4O/c14-10-5-1-2-6-11(10)18-12(16-17-13(18)19)9-4-3-7-15-8-9/h1-2,5-6,9,15H,3-4,7-8H2,(H,17,19)
InChIKeyORBIJUCMAYRHOR-UHFFFAOYSA-N
XLogP1.17
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-chlorophenyl)-3-piperidin-4-yl-1H-1,2,4-triazol-5-one
CID 81488070
3-piperidin-3-yl-4-propyl-1H-1,2,4-triazol-5-one
CID 81488808
4-ethyl-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one
CID 56715911
3-cyclopropyl-4-(2-ethoxyphenyl)-1H-1,2,4-triazol-5-one
CID 50970762
3-(aminomethyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 81488222
2-[(4-fluorophenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one
CID 56867287
2-[(3,4-difluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95558845
(3R)-3-(2,3-difluorophenyl)piperidine
CID 93478481
2-[(2,5-difluorophenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one
CID 56875766
1-piperidin-3-yl-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine;hydrochloride
CID 154924166
4-(2-fluorophenyl)-6-piperidin-3-ylmorpholin-3-one
CID 115067856
(3R)-3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 125171992

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-3-piperidin-3-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2-fluorophenyl)-3-piperidin-3-yl-1H-1,2,4-triazol-5-one (CID 81488809) is 4-(2-fluorophenyl)-3-piperidin-3-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-fluorophenyl)-3-piperidin-3-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-fluorophenyl)-3-piperidin-3-yl-1H-1,2,4-triazol-5-one is O=c1[nH]nc(C2CCCNC2)n1-c1ccccc1F.
What is the InChIKey of 4-(2-fluorophenyl)-3-piperidin-3-yl-1H-1,2,4-triazol-5-one?
The InChIKey is ORBIJUCMAYRHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O/c14-10-5-1-2-6-11(10)18-12(16-17-13(18)19)9-4-3-7-15-8-9/h1-2,5-6,9,15H,3-4,7-8H2,(H,17,19).
What are the key properties of 4-(2-fluorophenyl)-3-piperidin-3-yl-1H-1,2,4-triazol-5-one?
4-(2-fluorophenyl)-3-piperidin-3-yl-1H-1,2,4-triazol-5-one has a molecular weight of 262.29 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-3-piperidin-3-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81488809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).