2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-1,2,4-triazolidin-3-one

C10H11ClFN3O — CID 165416230

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-1,2,4-triazolidin-3-one
SMILESCN1CNN(Cc2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C10H11ClFN3O/c1-14-6-13-15(10(14)16)5-7-2-3-9(12)8(11)4-7/h2-4,13H,5-6H2,1H3
InChIKeyMCWHGTFHFGKKLJ-UHFFFAOYSA-N
MW243.67 g/mol
LogP1.81
Rot. Bonds2

About 2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-1,2,4-triazolidin-3-one

2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-1,2,4-triazolidin-3-one (PubChem CID 165416230) has the molecular formula C10H11ClFN3O and a molecular weight of 243.67 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-1,2,4-triazolidin-3-one
PubChem CID165416230
Molecular FormulaC10H11ClFN3O
Molecular Weight243.67 g/mol
Exact Mass243.06
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-1,2,4-triazolidin-3-one
SMILESCN1CNN(Cc2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C10H11ClFN3O/c1-14-6-13-15(10(14)16)5-7-2-3-9(12)8(11)4-7/h2-4,13H,5-6H2,1H3
InChIKeyMCWHGTFHFGKKLJ-UHFFFAOYSA-N
XLogP1.81
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.67
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-1,2,4-triazolidin-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

1-[(3-chloro-4-fluorophenyl)methyl]piperazine-2,6-dione
CID 103040926
(3S,6S)-1-[(3-chloro-4-fluorophenyl)methyl]-3,4,6-trimethylpiperazine-2,5-dione
CID 165425030
1-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-dione
CID 103041458
1-[(3-chloro-4-fluorophenyl)methyl]azetidine
CID 126990716
1-[(3-chloro-4-fluorophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione
CID 103041845
1-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 19618115
3-[(3-chloro-4-fluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione
CID 102974936
1-[(3-chloro-4-fluorophenyl)methyl]-2,3-dimethylpiperidin-4-one
CID 79406732
1-[(3-chloro-4-fluorophenyl)methyl]piperidine-2,4-dione
CID 79516488
1-[(3-chloro-4-fluorophenyl)methyl]-5-ethyl-2,2,5-trimethylpiperazine
CID 103041811
(3S)-3-bromo-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-2-one
CID 86327531
1-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpiperazine
CID 81154666

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-1,2,4-triazolidin-3-one?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-1,2,4-triazolidin-3-one (CID 165416230) is 2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-1,2,4-triazolidin-3-one.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-1,2,4-triazolidin-3-one?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-1,2,4-triazolidin-3-one is CN1CNN(Cc2ccc(F)c(Cl)c2)C1=O.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-1,2,4-triazolidin-3-one?
The InChIKey is MCWHGTFHFGKKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFN3O/c1-14-6-13-15(10(14)16)5-7-2-3-9(12)8(11)4-7/h2-4,13H,5-6H2,1H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-1,2,4-triazolidin-3-one?
2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-1,2,4-triazolidin-3-one has a molecular weight of 243.67 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-1,2,4-triazolidin-3-one is sourced from PubChem (CID 165416230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).