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

C10H9ClFN3O — CID 114859585

IUPAC2-[(4-chloro-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(Cc2ccc(Cl)cc2F)c1=O
InChIInChI=1S/C10H9ClFN3O/c1-14-6-13-15(10(14)16)5-7-2-3-8(11)4-9(7)12/h2-4,6H,5H2,1H3
InChIKeyICYRZMHMMPHTLP-UHFFFAOYSA-N
MW241.65 g/mol
LogP1.42
Rot. Bonds2

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

2-[(4-chloro-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 114859585) has the molecular formula C10H9ClFN3O and a molecular weight of 241.65 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID114859585
Molecular FormulaC10H9ClFN3O
Molecular Weight241.65 g/mol
Exact Mass241.04
IUPAC Name2-[(4-chloro-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(Cc2ccc(Cl)cc2F)c1=O
InChIInChI=1S/C10H9ClFN3O/c1-14-6-13-15(10(14)16)5-7-2-3-8(11)4-9(7)12/h2-4,6H,5H2,1H3
InChIKeyICYRZMHMMPHTLP-UHFFFAOYSA-N
XLogP1.42
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.65
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 115774452
1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 625547
4-methyl-2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-one
CID 115774450
5-(2-aminoethylamino)-2-[(4-chloro-2-fluorophenyl)methyl]pyridazin-3-one
CID 103221049
6-chloro-3-[(4-chloro-2-fluorophenyl)methyl]-2-methylpyrimidin-4-one
CID 114857657
1-[(4-chloro-2-fluorophenyl)methyl]-3-iodo-4-methylpyrazole
CID 114862489
2-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-one
CID 12898506
5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-amine
CID 114862366
6-chloro-3-[(4-chloro-2-fluorophenyl)methyl]-2-ethylpyrimidin-4-one
CID 114857663
1-[(4-chloro-2-fluorophenyl)methyl]-6-fluoroindazole-3-carboxylic acid
CID 66888571
N-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 114851493
3-[(4-chloro-2-fluorophenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione
CID 114862486

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[(4-chloro-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one (CID 114859585) is 2-[(4-chloro-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(4-chloro-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(4-chloro-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one is Cn1cnn(Cc2ccc(Cl)cc2F)c1=O.
What is the InChIKey of 2-[(4-chloro-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is ICYRZMHMMPHTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN3O/c1-14-6-13-15(10(14)16)5-7-2-3-8(11)4-9(7)12/h2-4,6H,5H2,1H3.
What are the key properties of 2-[(4-chloro-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one?
2-[(4-chloro-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 241.65 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 114859585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).