5-[(3R)-1-(4-chloro-3-fluorobenzoyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one

C17H20ClFN4O2 — CID 95214059

IUPAC5-[(3R)-1-(4-chloro-3-fluorobenzoyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c([C@@H]2CCCN(C(=O)c3ccc(Cl)c(F)c3)C2)nn(C)c1=O
InChIInChI=1S/C17H20ClFN4O2/c1-3-23-15(20-21(2)17(23)25)12-5-4-8-22(10-12)16(24)11-6-7-13(18)14(19)9-11/h6-7,9,12H,3-5,8,10H2,1-2H3/t12-/m1/s1
InChIKeyRDBZCYGLJUPMOG-GFCCVEGCSA-N
MW366.82 g/mol
LogP2.41
Rot. Bonds3

About 5-[(3R)-1-(4-chloro-3-fluorobenzoyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one

5-[(3R)-1-(4-chloro-3-fluorobenzoyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one (PubChem CID 95214059) has the molecular formula C17H20ClFN4O2 and a molecular weight of 366.82 g/mol. Its IUPAC name is 5-[(3R)-1-(4-chloro-3-fluorobenzoyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(3R)-1-(4-chloro-3-fluorobenzoyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
PubChem CID95214059
Molecular FormulaC17H20ClFN4O2
Molecular Weight366.82 g/mol
Exact Mass366.13
IUPAC Name5-[(3R)-1-(4-chloro-3-fluorobenzoyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c([C@@H]2CCCN(C(=O)c3ccc(Cl)c(F)c3)C2)nn(C)c1=O
InChIInChI=1S/C17H20ClFN4O2/c1-3-23-15(20-21(2)17(23)25)12-5-4-8-22(10-12)16(24)11-6-7-13(18)14(19)9-11/h6-7,9,12H,3-5,8,10H2,1-2H3/t12-/m1/s1
InChIKeyRDBZCYGLJUPMOG-GFCCVEGCSA-N
XLogP2.41
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.82
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[(3R)-1-(4-chloro-3-fluorobenzoyl)piperidin-3-yl]-4-ethyl-2-methyl-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

4-ethyl-5-[1-(1H-indole-5-carbonyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
CID 56740506
6-[(3S)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
CID 95230623
ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
CID 103876654
5-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 95228997
5-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 56759008
4-ethyl-5-[1-(2-hydroxy-5-pyrrol-1-ylbenzoyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
CID 56719419
4-ethyl-2-methyl-5-[(3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 95222497
5-[(3S)-1-(5-ethoxyfuran-2-carbonyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 95202411
4-ethyl-5-[1-[2-[4-(hydroxymethyl)phenyl]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
CID 56755310
(3-fluoro-4-methylphenyl)-[3-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 53192778
N-[2-[(3R)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]thiophen-3-yl]acetamide
CID 95206250
4-ethyl-2-methyl-5-[(3S)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 95213380

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-1-(4-chloro-3-fluorobenzoyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[(3R)-1-(4-chloro-3-fluorobenzoyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one (CID 95214059) is 5-[(3R)-1-(4-chloro-3-fluorobenzoyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(3R)-1-(4-chloro-3-fluorobenzoyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(3R)-1-(4-chloro-3-fluorobenzoyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one is CCn1c([C@@H]2CCCN(C(=O)c3ccc(Cl)c(F)c3)C2)nn(C)c1=O.
What is the InChIKey of 5-[(3R)-1-(4-chloro-3-fluorobenzoyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The InChIKey is RDBZCYGLJUPMOG-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20ClFN4O2/c1-3-23-15(20-21(2)17(23)25)12-5-4-8-22(10-12)16(24)11-6-7-13(18)14(19)9-11/h6-7,9,12H,3-5,8,10H2,1-2H3/t12-/m1/s1.
What are the key properties of 5-[(3R)-1-(4-chloro-3-fluorobenzoyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
5-[(3R)-1-(4-chloro-3-fluorobenzoyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one has a molecular weight of 366.82 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-1-(4-chloro-3-fluorobenzoyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 95214059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).