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

C21H20ClFN4O2 — CID 137299376

IUPAC2-(4-chlorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESO=C(Cc1ccc(F)cc1)N1CCC(c2nn(-c3ccc(Cl)cc3)c(=O)[nH]2)CC1
InChIInChI=1S/C21H20ClFN4O2/c22-16-3-7-18(8-4-16)27-21(29)24-20(25-27)15-9-11-26(12-10-15)19(28)13-14-1-5-17(23)6-2-14/h1-8,15H,9-13H2,(H,24,25,29)
InChIKeyRFVZZPCGCPFNEU-UHFFFAOYSA-N
MW414.87 g/mol
LogP3.30
Rot. Bonds4

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

2-(4-chlorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one (PubChem CID 137299376) 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-4-yl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
PubChem CID137299376
Molecular FormulaC21H20ClFN4O2
Molecular Weight414.87 g/mol
Exact Mass414.13
IUPAC Name2-(4-chlorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESO=C(Cc1ccc(F)cc1)N1CCC(c2nn(-c3ccc(Cl)cc3)c(=O)[nH]2)CC1
InChIInChI=1S/C21H20ClFN4O2/c22-16-3-7-18(8-4-16)27-21(29)24-20(25-27)15-9-11-26(12-10-15)19(28)13-14-1-5-17(23)6-2-14/h1-8,15H,9-13H2,(H,24,25,29)
InChIKeyRFVZZPCGCPFNEU-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-4-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

2-(4-chlorophenyl)-5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one
CID 137299385
2-[4-(3-chlorophenyl)-5-oxo-1-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
CID 71555358
2-[4-(3-chloro-4-fluorophenyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
CID 86581750
2-[4-(3-chlorophenyl)-1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
CID 90370454
2-[4-(3-chlorophenyl)-1-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
CID 90370666
5-{1-[(3-fluorophenyl)acetyl]piperidin-4-yl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809818
3-[1-(2-Chloro-4-fluorobenzoyl)piperidin-4-YL]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91906945
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
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
2-(4-fluorophenyl)-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
CID 137299493

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one (CID 137299376) is 2-(4-chlorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one is O=C(Cc1ccc(F)cc1)N1CCC(c2nn(-c3ccc(Cl)cc3)c(=O)[nH]2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The InChIKey is RFVZZPCGCPFNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O2/c22-16-3-7-18(8-4-16)27-21(29)24-20(25-27)15-9-11-26(12-10-15)19(28)13-14-1-5-17(23)6-2-14/h1-8,15H,9-13H2,(H,24,25,29).
What are the key properties of 2-(4-chlorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
2-(4-chlorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-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-4-yl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).