5-(4-chlorophenyl)-2-[4-(2,3-dichlorophenyl)-2-oxobutyl]-4-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one

C22H22Cl3N3O3 — CID 159304087

IUPAC5-(4-chlorophenyl)-2-[4-(2,3-dichlorophenyl)-2-oxobutyl]-4-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one
SMILESCC(C)(O)Cn1c(-c2ccc(Cl)cc2)nn(CC(=O)CCc2cccc(Cl)c2Cl)c1=O
InChIInChI=1S/C22H22Cl3N3O3/c1-22(2,31)13-27-20(15-6-9-16(23)10-7-15)26-28(21(27)30)12-17(29)11-8-14-4-3-5-18(24)19(14)25/h3-7,9-10,31H,8,11-13H2,1-2H3
InChIKeyLBRSJCORAHDYKJ-UHFFFAOYSA-N
MW482.80 g/mol
LogP4.64
Rot. Bonds8

About 5-(4-chlorophenyl)-2-[4-(2,3-dichlorophenyl)-2-oxobutyl]-4-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one

5-(4-chlorophenyl)-2-[4-(2,3-dichlorophenyl)-2-oxobutyl]-4-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one (PubChem CID 159304087) has the molecular formula C22H22Cl3N3O3 and a molecular weight of 482.80 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[4-(2,3-dichlorophenyl)-2-oxobutyl]-4-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[4-(2,3-dichlorophenyl)-2-oxobutyl]-4-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one
PubChem CID159304087
Molecular FormulaC22H22Cl3N3O3
Molecular Weight482.80 g/mol
Exact Mass481.07
IUPAC Name5-(4-chlorophenyl)-2-[4-(2,3-dichlorophenyl)-2-oxobutyl]-4-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one
SMILESCC(C)(O)Cn1c(-c2ccc(Cl)cc2)nn(CC(=O)CCc2cccc(Cl)c2Cl)c1=O
InChIInChI=1S/C22H22Cl3N3O3/c1-22(2,31)13-27-20(15-6-9-16(23)10-7-15)26-28(21(27)30)12-17(29)11-8-14-4-3-5-18(24)19(14)25/h3-7,9-10,31H,8,11-13H2,1-2H3
InChIKeyLBRSJCORAHDYKJ-UHFFFAOYSA-N
XLogP4.64
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.80
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-chlorophenyl)-2-[5-(2,6-dichlorophenyl)-2-oxopentyl]-4-prop-2-enyl-1,2,4-triazol-3-one
CID 158635604
methyl 2-[3-(4-chlorophenyl)-4-(2,2-dimethylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate
CID 58012025
5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[4-(3-methylphenyl)-2-oxobutyl]-1,2,4-triazol-3-one
CID 146713033
4-[[3-(4-chlorophenyl)-1-[4-(3-methylphenyl)-2-oxobutyl]-5-oxo-1,2,4-triazol-4-yl]methyl]benzonitrile
CID 158468410
2-(3-amino-2-oxopropyl)-5-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxybutyl]-1,2,4-triazol-3-one
CID 158445086
2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide
CID 58012173
2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 58012186
5-(4-chlorophenyl)-4-[(2,6-difluorophenyl)methyl]-2-[4-methyl-4-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one
CID 159163968
5-(4-chlorophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]-2-oxobutyl]-4-cyclopropyl-1,2,4-triazol-3-one
CID 160696708
[5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-2-(2,3-dichlorophenyl)-4-oxopentyl] carbamate
CID 158829365
2-[3-(4-chlorophenyl)-4-(3,3-difluorobutyl)-5-oxo-1,2,4-triazol-1-yl]acetohydrazide
CID 145075298
2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxoethyl)-1,2,4-triazol-1-yl]-N-[2-(2,6-dichlorophenyl)ethyl]acetamide
CID 58012140

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[4-(2,3-dichlorophenyl)-2-oxobutyl]-4-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-2-[4-(2,3-dichlorophenyl)-2-oxobutyl]-4-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one (CID 159304087) is 5-(4-chlorophenyl)-2-[4-(2,3-dichlorophenyl)-2-oxobutyl]-4-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[4-(2,3-dichlorophenyl)-2-oxobutyl]-4-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-[4-(2,3-dichlorophenyl)-2-oxobutyl]-4-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one is CC(C)(O)Cn1c(-c2ccc(Cl)cc2)nn(CC(=O)CCc2cccc(Cl)c2Cl)c1=O.
What is the InChIKey of 5-(4-chlorophenyl)-2-[4-(2,3-dichlorophenyl)-2-oxobutyl]-4-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one?
The InChIKey is LBRSJCORAHDYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl3N3O3/c1-22(2,31)13-27-20(15-6-9-16(23)10-7-15)26-28(21(27)30)12-17(29)11-8-14-4-3-5-18(24)19(14)25/h3-7,9-10,31H,8,11-13H2,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-2-[4-(2,3-dichlorophenyl)-2-oxobutyl]-4-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-2-[4-(2,3-dichlorophenyl)-2-oxobutyl]-4-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one has a molecular weight of 482.80 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[4-(2,3-dichlorophenyl)-2-oxobutyl]-4-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 159304087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).