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

C21H20ClFN4O2 — CID 137299382

IUPAC2-(4-chlorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one
SMILESO=C(Cc1ccc(F)cc1)N1CCCC(c2nn(-c3ccc(Cl)cc3)c(=O)[nH]2)C1
InChIInChI=1S/C21H20ClFN4O2/c22-16-5-9-18(10-6-16)27-21(29)24-20(25-27)15-2-1-11-26(13-15)19(28)12-14-3-7-17(23)8-4-14/h3-10,15H,1-2,11-13H2,(H,24,25,29)
InChIKeyORGIIPUSSGVOSH-UHFFFAOYSA-N
MW414.87 g/mol
LogP3.30
Rot. Bonds4

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

2-(4-chlorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one (PubChem CID 137299382) has the molecular formula C21H20ClFN4O2 and a molecular weight of 414.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one
PubChem CID137299382
Molecular FormulaC21H20ClFN4O2
Molecular Weight414.87 g/mol
Exact Mass414.13
IUPAC Name2-(4-chlorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one
SMILESO=C(Cc1ccc(F)cc1)N1CCCC(c2nn(-c3ccc(Cl)cc3)c(=O)[nH]2)C1
InChIInChI=1S/C21H20ClFN4O2/c22-16-5-9-18(10-6-16)27-21(29)24-20(25-27)15-2-1-11-26(13-15)19(28)12-14-3-7-17(23)8-4-14/h3-10,15H,1-2,11-13H2,(H,24,25,29)
InChIKeyORGIIPUSSGVOSH-UHFFFAOYSA-N
XLogP3.30
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-chlorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
CID 137299476
5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one
CID 137299492
1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 110359111
2-(4-chlorophenyl)-5-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299392
2-(4-fluorophenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 2915380
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540954
2-[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 136681404
2-(4-fluorophenyl)-1-[3-(1H-indol-2-yl)piperidin-1-yl]ethanone
CID 113088564
2-(4-chlorophenyl)-1-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 110234073
6-[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-7H-1,7-naphthyridin-8-one
CID 92572228
5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299266
3-(4-chlorophenyl)-1-[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
CID 110104195

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one (CID 137299382) is 2-(4-chlorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one is O=C(Cc1ccc(F)cc1)N1CCCC(c2nn(-c3ccc(Cl)cc3)c(=O)[nH]2)C1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one?
The InChIKey is ORGIIPUSSGVOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O2/c22-16-5-9-18(10-6-16)27-21(29)24-20(25-27)15-2-1-11-26(13-15)19(28)12-14-3-7-17(23)8-4-14/h3-10,15H,1-2,11-13H2,(H,24,25,29).
What are the key properties of 2-(4-chlorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one?
2-(4-chlorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one has a molecular weight of 414.87 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).