5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]-2,4-dihydroxy-N-methylbenzamide

C23H18ClFN4O4 — CID 135899104

IUPAC5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]-2,4-dihydroxy-N-methylbenzamide
SMILESCN(Cc1cccc(F)c1)C(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2Cl)c(O)cc1O
InChIInChI=1S/C23H18ClFN4O4/c1-28(12-13-5-4-6-14(25)9-13)22(32)16-10-15(19(30)11-20(16)31)21-26-27-23(33)29(21)18-8-3-2-7-17(18)24/h2-11,30-31H,12H2,1H3,(H,27,33)
InChIKeyXXBPCOBTTSYGSE-UHFFFAOYSA-N
MW468.87 g/mol
LogP3.70
Rot. Bonds5

About 5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]-2,4-dihydroxy-N-methylbenzamide

5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]-2,4-dihydroxy-N-methylbenzamide (PubChem CID 135899104) has the molecular formula C23H18ClFN4O4 and a molecular weight of 468.87 g/mol. Its IUPAC name is 5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]-2,4-dihydroxy-N-methylbenzamide.

Molecular Properties

Compound Name5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]-2,4-dihydroxy-N-methylbenzamide
PubChem CID135899104
Molecular FormulaC23H18ClFN4O4
Molecular Weight468.87 g/mol
Exact Mass468.10
IUPAC Name5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]-2,4-dihydroxy-N-methylbenzamide
SMILESCN(Cc1cccc(F)c1)C(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2Cl)c(O)cc1O
InChIInChI=1S/C23H18ClFN4O4/c1-28(12-13-5-4-6-14(25)9-13)22(32)16-10-15(19(30)11-20(16)31)21-26-27-23(33)29(21)18-8-3-2-7-17(18)24/h2-11,30-31H,12H2,1H3,(H,27,33)
InChIKeyXXBPCOBTTSYGSE-UHFFFAOYSA-N
XLogP3.70
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.87
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-chlorophenyl)methyl]-5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide
CID 135899141
5-chloro-2-fluoro-N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 60674642
N-[(3-fluorophenyl)methyl]-N-methylnaphthalene-1-carboxamide
CID 18113904
6-chloro-N-[(3-fluorophenyl)methyl]-N-methylpyridine-2-carboxamide
CID 62235425
4-fluoro-N-[(3-fluorophenyl)methyl]-N,2-dimethylbenzamide
CID 115745141
N-[(3-fluorophenyl)methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 18113901
N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 60631048
2-fluoro-N-[(3-fluorophenyl)methyl]-N,4-dimethylbenzamide
CID 79770083
5-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 80625900
N-[(3-fluorophenyl)methyl]-N,2-dimethyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 78852267
N-[(3-fluorophenyl)methyl]-N,2-dimethyl-5-sulfamoylbenzamide
CID 24546886
N-[(3-fluorophenyl)methyl]-N-methyl-2-(methylamino)benzamide
CID 61376480

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]-2,4-dihydroxy-N-methylbenzamide?
The IUPAC name of 5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]-2,4-dihydroxy-N-methylbenzamide (CID 135899104) is 5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]-2,4-dihydroxy-N-methylbenzamide.
What is the SMILES notation for 5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]-2,4-dihydroxy-N-methylbenzamide?
The canonical SMILES for 5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]-2,4-dihydroxy-N-methylbenzamide is CN(Cc1cccc(F)c1)C(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2Cl)c(O)cc1O.
What is the InChIKey of 5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]-2,4-dihydroxy-N-methylbenzamide?
The InChIKey is XXBPCOBTTSYGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O4/c1-28(12-13-5-4-6-14(25)9-13)22(32)16-10-15(19(30)11-20(16)31)21-26-27-23(33)29(21)18-8-3-2-7-17(18)24/h2-11,30-31H,12H2,1H3,(H,27,33).
What are the key properties of 5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]-2,4-dihydroxy-N-methylbenzamide?
5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]-2,4-dihydroxy-N-methylbenzamide has a molecular weight of 468.87 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]-2,4-dihydroxy-N-methylbenzamide is sourced from PubChem (CID 135899104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).