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

C20H21FN4O — CID 137299492

IUPAC5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(C2CCCN(Cc3ccc(F)cc3)C2)nn1-c1ccccc1
InChIInChI=1S/C20H21FN4O/c21-17-10-8-15(9-11-17)13-24-12-4-5-16(14-24)19-22-20(26)25(23-19)18-6-2-1-3-7-18/h1-3,6-11,16H,4-5,12-14H2,(H,22,23,26)
InChIKeyLKCWZPFWIRPQCU-UHFFFAOYSA-N
MW352.41 g/mol
LogP3.08
Rot. Bonds4

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

5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one (PubChem CID 137299492) has the molecular formula C20H21FN4O and a molecular weight of 352.41 g/mol. Its IUPAC name is 5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one
PubChem CID137299492
Molecular FormulaC20H21FN4O
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC Name5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(C2CCCN(Cc3ccc(F)cc3)C2)nn1-c1ccccc1
InChIInChI=1S/C20H21FN4O/c21-17-10-8-15(9-11-17)13-24-12-4-5-16(14-24)19-22-20(26)25(23-19)18-6-2-1-3-7-18/h1-3,6-11,16H,4-5,12-14H2,(H,22,23,26)
InChIKeyLKCWZPFWIRPQCU-UHFFFAOYSA-N
XLogP3.08
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one
CID 137299382
5-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
CID 137299476
5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 177143428
1-[(4-fluorophenyl)methyl]-3-(1H-imidazol-2-yl)piperidine
CID 75512434
2-(4-methoxyphenyl)-5-[1-(2-pyridin-2-ylethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
CID 177143789
1-[(4-fluorophenyl)methyl]-3-phenylpyrrolidine
CID 60603464
2-(4-methoxyphenyl)-5-[1-(2-pyridin-3-ylethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
CID 177143911
4-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136765779
3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(4-fluorophenyl)methyl]piperidine
CID 45181789
(3R)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine
CID 51531587
4-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid
CID 122032607
2-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]pyrazine
CID 95823928

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one (CID 137299492) is 5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one is O=c1[nH]c(C2CCCN(Cc3ccc(F)cc3)C2)nn1-c1ccccc1.
What is the InChIKey of 5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one?
The InChIKey is LKCWZPFWIRPQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O/c21-17-10-8-15(9-11-17)13-24-12-4-5-16(14-24)19-22-20(26)25(23-19)18-6-2-1-3-7-18/h1-3,6-11,16H,4-5,12-14H2,(H,22,23,26).
What are the key properties of 5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one?
5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one has a molecular weight of 352.41 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).