5-(4-chlorophenyl)-2-[5-(2,6-dichlorophenyl)-2-oxopentyl]-4-prop-2-enyl-1,2,4-triazol-3-one

C22H20Cl3N3O2 — CID 158635604

IUPAC5-(4-chlorophenyl)-2-[5-(2,6-dichlorophenyl)-2-oxopentyl]-4-prop-2-enyl-1,2,4-triazol-3-one
SMILESC=CCn1c(-c2ccc(Cl)cc2)nn(CC(=O)CCCc2c(Cl)cccc2Cl)c1=O
InChIInChI=1S/C22H20Cl3N3O2/c1-2-13-27-21(15-9-11-16(23)12-10-15)26-28(22(27)30)14-17(29)5-3-6-18-19(24)7-4-8-20(18)25/h2,4,7-12H,1,3,5-6,13-14H2
InChIKeyHZSQMSUQUBRPDU-UHFFFAOYSA-N
MW464.78 g/mol
LogP5.45
Rot. Bonds9

About 5-(4-chlorophenyl)-2-[5-(2,6-dichlorophenyl)-2-oxopentyl]-4-prop-2-enyl-1,2,4-triazol-3-one

5-(4-chlorophenyl)-2-[5-(2,6-dichlorophenyl)-2-oxopentyl]-4-prop-2-enyl-1,2,4-triazol-3-one (PubChem CID 158635604) has the molecular formula C22H20Cl3N3O2 and a molecular weight of 464.78 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[5-(2,6-dichlorophenyl)-2-oxopentyl]-4-prop-2-enyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[5-(2,6-dichlorophenyl)-2-oxopentyl]-4-prop-2-enyl-1,2,4-triazol-3-one
PubChem CID158635604
Molecular FormulaC22H20Cl3N3O2
Molecular Weight464.78 g/mol
Exact Mass463.06
IUPAC Name5-(4-chlorophenyl)-2-[5-(2,6-dichlorophenyl)-2-oxopentyl]-4-prop-2-enyl-1,2,4-triazol-3-one
SMILESC=CCn1c(-c2ccc(Cl)cc2)nn(CC(=O)CCCc2c(Cl)cccc2Cl)c1=O
InChIInChI=1S/C22H20Cl3N3O2/c1-2-13-27-21(15-9-11-16(23)12-10-15)26-28(22(27)30)14-17(29)5-3-6-18-19(24)7-4-8-20(18)25/h2,4,7-12H,1,3,5-6,13-14H2
InChIKeyHZSQMSUQUBRPDU-UHFFFAOYSA-N
XLogP5.45
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.78
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxoethyl)-1,2,4-triazol-1-yl]-N-[2-(2,6-dichlorophenyl)ethyl]acetamide
CID 58012140
5-(4-chlorophenyl)-2-[4-(2,3-dichlorophenyl)-2-oxobutyl]-4-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one
CID 159304087
2-[3-(4-chlorophenyl)-5-oxo-4-prop-2-enyl-1,2,4-triazol-1-yl]-N-[1-[3-(trifluoromethyl)phenyl]propyl]acetamide
CID 69074369
5-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-2-oxopentyl]-4-cyclopropyl-1,2,4-triazol-3-one
CID 147640075
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
5-(4-chlorophenyl)-4-[(2,6-difluorophenyl)methyl]-2-[4-methyl-4-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one
CID 159163968
N-[1-(2-chlorophenyl)-2-hydroxyethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide
CID 91430191
3-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-oxadiazol-5-one
CID 142700179
N-[5-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pentyl]formamide
CID 147234822
2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxoethyl)-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 58011768
2-(3-amino-2-oxopropyl)-5-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxybutyl]-1,2,4-triazol-3-one
CID 158445086

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[5-(2,6-dichlorophenyl)-2-oxopentyl]-4-prop-2-enyl-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-2-[5-(2,6-dichlorophenyl)-2-oxopentyl]-4-prop-2-enyl-1,2,4-triazol-3-one (CID 158635604) is 5-(4-chlorophenyl)-2-[5-(2,6-dichlorophenyl)-2-oxopentyl]-4-prop-2-enyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[5-(2,6-dichlorophenyl)-2-oxopentyl]-4-prop-2-enyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-[5-(2,6-dichlorophenyl)-2-oxopentyl]-4-prop-2-enyl-1,2,4-triazol-3-one is C=CCn1c(-c2ccc(Cl)cc2)nn(CC(=O)CCCc2c(Cl)cccc2Cl)c1=O.
What is the InChIKey of 5-(4-chlorophenyl)-2-[5-(2,6-dichlorophenyl)-2-oxopentyl]-4-prop-2-enyl-1,2,4-triazol-3-one?
The InChIKey is HZSQMSUQUBRPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3N3O2/c1-2-13-27-21(15-9-11-16(23)12-10-15)26-28(22(27)30)14-17(29)5-3-6-18-19(24)7-4-8-20(18)25/h2,4,7-12H,1,3,5-6,13-14H2.
What are the key properties of 5-(4-chlorophenyl)-2-[5-(2,6-dichlorophenyl)-2-oxopentyl]-4-prop-2-enyl-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-2-[5-(2,6-dichlorophenyl)-2-oxopentyl]-4-prop-2-enyl-1,2,4-triazol-3-one has a molecular weight of 464.78 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[5-(2,6-dichlorophenyl)-2-oxopentyl]-4-prop-2-enyl-1,2,4-triazol-3-one is sourced from PubChem (CID 158635604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).