2-[4-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]triazol-1-yl]acetic acid

C24H17ClF2N4O3 — CID 11496723

IUPAC2-[4-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]triazol-1-yl]acetic acid
SMILESCc1ccc(-c2cn(CC(=O)O)nn2)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1Cl
InChIInChI=1S/C24H17ClF2N4O3/c1-13-2-3-14(22-11-31(30-29-22)12-23(32)33)8-18(13)24(34)17-6-5-16(10-19(17)25)28-21-7-4-15(26)9-20(21)27/h2-11,28H,12H2,1H3,(H,32,33)
InChIKeyLAIYTIHHGUHOFI-UHFFFAOYSA-N
MW482.87 g/mol
LogP5.24
Rot. Bonds7

About 2-[4-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]triazol-1-yl]acetic acid

2-[4-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]triazol-1-yl]acetic acid (PubChem CID 11496723) has the molecular formula C24H17ClF2N4O3 and a molecular weight of 482.87 g/mol. Its IUPAC name is 2-[4-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]triazol-1-yl]acetic acid
PubChem CID11496723
Molecular FormulaC24H17ClF2N4O3
Molecular Weight482.87 g/mol
Exact Mass482.10
IUPAC Name2-[4-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]triazol-1-yl]acetic acid
SMILESCc1ccc(-c2cn(CC(=O)O)nn2)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1Cl
InChIInChI=1S/C24H17ClF2N4O3/c1-13-2-3-14(22-11-31(30-29-22)12-23(32)33)8-18(13)24(34)17-6-5-16(10-19(17)25)28-21-7-4-15(26)9-20(21)27/h2-11,28H,12H2,1H3,(H,32,33)
InChIKeyLAIYTIHHGUHOFI-UHFFFAOYSA-N
XLogP5.24
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.87
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]triazol-1-yl]acetic acid 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-chloro-4-(2,4-difluoroanilino)phenyl]-[5-[4-(hydroxymethyl)triazol-1-yl]-2-methylphenyl]methanone
CID 11633875
[5-[(Z)-1-amino-2-(2-hydroxyethylamino)ethenyl]-2-methylphenyl]-[2-chloro-4-(2,4-difluoroanilino)phenyl]methanone
CID 143241599
3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methyl-N-phenylbenzamide
CID 141106486
N-benzyl-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzamide
CID 11409234
3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(1-hydroxybutan-2-yl)-4-methylbenzamide
CID 58677675
3-[2-chloro-4-(4-chloro-2-fluoroanilino)benzoyl]-4-methylbenzoyl chloride
CID 87352750
1-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]-3-cyclohexylurea
CID 11167908
[4-(2-aminoanilino)-2-chlorophenyl]-[2-methyl-5-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methanone
CID 11785901
2-[4-[(5-fluoro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66287910
[4-[[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzoyl]amino]thiophen-3-yl] methyl carbonate
CID 67457451
4-chloro-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(2-hydroxyethyl)benzamide
CID 58677556
N-[3-[1-[2-chloro-4-(2,4-difluoroanilino)phenyl]ethenyl]-4-methylphenyl]-3-methylsulfanylpropanamide
CID 89061321

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]triazol-1-yl]acetic acid (CID 11496723) is 2-[4-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]triazol-1-yl]acetic acid is Cc1ccc(-c2cn(CC(=O)O)nn2)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1Cl.
What is the InChIKey of 2-[4-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]triazol-1-yl]acetic acid?
The InChIKey is LAIYTIHHGUHOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF2N4O3/c1-13-2-3-14(22-11-31(30-29-22)12-23(32)33)8-18(13)24(34)17-6-5-16(10-19(17)25)28-21-7-4-15(26)9-20(21)27/h2-11,28H,12H2,1H3,(H,32,33).
What are the key properties of 2-[4-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]triazol-1-yl]acetic acid?
2-[4-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]triazol-1-yl]acetic acid has a molecular weight of 482.87 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 11496723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).