1,2-dibenzoyl-4-(4-chlorophenyl)-1,2,4-triazolidine-3,5-dione

C22H14ClN3O4 — CID 10093554

IUPAC1,2-dibenzoyl-4-(4-chlorophenyl)-1,2,4-triazolidine-3,5-dione
SMILESO=C(c1ccccc1)n1c(=O)n(-c2ccc(Cl)cc2)c(=O)n1C(=O)c1ccccc1
InChIInChI=1S/C22H14ClN3O4/c23-17-11-13-18(14-12-17)24-21(29)25(19(27)15-7-3-1-4-8-15)26(22(24)30)20(28)16-9-5-2-6-10-16/h1-14H
InChIKeyKISZUNTYZTUINK-UHFFFAOYSA-N
MW419.82 g/mol
LogP2.83
Rot. Bonds3

About 1,2-dibenzoyl-4-(4-chlorophenyl)-1,2,4-triazolidine-3,5-dione

1,2-dibenzoyl-4-(4-chlorophenyl)-1,2,4-triazolidine-3,5-dione (PubChem CID 10093554) has the molecular formula C22H14ClN3O4 and a molecular weight of 419.82 g/mol. Its IUPAC name is 1,2-dibenzoyl-4-(4-chlorophenyl)-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name1,2-dibenzoyl-4-(4-chlorophenyl)-1,2,4-triazolidine-3,5-dione
PubChem CID10093554
Molecular FormulaC22H14ClN3O4
Molecular Weight419.82 g/mol
Exact Mass419.07
IUPAC Name1,2-dibenzoyl-4-(4-chlorophenyl)-1,2,4-triazolidine-3,5-dione
SMILESO=C(c1ccccc1)n1c(=O)n(-c2ccc(Cl)cc2)c(=O)n1C(=O)c1ccccc1
InChIInChI=1S/C22H14ClN3O4/c23-17-11-13-18(14-12-17)24-21(29)25(19(27)15-7-3-1-4-8-15)26(22(24)30)20(28)16-9-5-2-6-10-16/h1-14H
InChIKeyKISZUNTYZTUINK-UHFFFAOYSA-N
XLogP2.83
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.82
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-phenyl-1,2-bis(3,4,5-trimethoxybenzoyl)-1,2,4-triazolidine-3,5-dione
CID 19775219
4-benzoyl-1-(4-chlorophenyl)-3-methylpiperazin-2-one
CID 24716215
(4-chlorophenyl)-phenylmethanone dichloride
CID 22505815
(4-chlorophenyl)-phenylmethanone;propan-2-one
CID 175521712
N-(4-chlorophenyl)benzamide;hydrochloride
CID 139912610
4-(4-chlorophenyl)-1,2,4-triazolidine-3,5-dione
CID 5305598
5-chloro-1,3-diphenylbenzimidazol-2-one
CID 3061785
(1S,2S,6R,7S)-4-(4-chlorophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378402
[(4S)-6-(4-chlorophenyl)-4-hydroxy-3,4-dihydro-2H-pyridin-1-yl]-phenylmethanone
CID 102488289
(1S,2S,6S,7S)-4-(4-chlorophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378399
N-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]benzamide
CID 11583370
N-[4-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzamide
CID 11269768

Frequently Asked Questions

What is the IUPAC name of 1,2-dibenzoyl-4-(4-chlorophenyl)-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 1,2-dibenzoyl-4-(4-chlorophenyl)-1,2,4-triazolidine-3,5-dione (CID 10093554) is 1,2-dibenzoyl-4-(4-chlorophenyl)-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 1,2-dibenzoyl-4-(4-chlorophenyl)-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 1,2-dibenzoyl-4-(4-chlorophenyl)-1,2,4-triazolidine-3,5-dione is O=C(c1ccccc1)n1c(=O)n(-c2ccc(Cl)cc2)c(=O)n1C(=O)c1ccccc1.
What is the InChIKey of 1,2-dibenzoyl-4-(4-chlorophenyl)-1,2,4-triazolidine-3,5-dione?
The InChIKey is KISZUNTYZTUINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O4/c23-17-11-13-18(14-12-17)24-21(29)25(19(27)15-7-3-1-4-8-15)26(22(24)30)20(28)16-9-5-2-6-10-16/h1-14H.
What are the key properties of 1,2-dibenzoyl-4-(4-chlorophenyl)-1,2,4-triazolidine-3,5-dione?
1,2-dibenzoyl-4-(4-chlorophenyl)-1,2,4-triazolidine-3,5-dione has a molecular weight of 419.82 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibenzoyl-4-(4-chlorophenyl)-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 10093554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).