1-[(E)-benzylideneamino]-3,5-bis(3,4-dichlorophenyl)-1,3,5-triazinane-2,4,6-trione

C22H12Cl4N4O3 — CID 10625838

IUPAC1-[(E)-benzylideneamino]-3,5-bis(3,4-dichlorophenyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(/N=C/c2ccccc2)c(=O)n(-c2ccc(Cl)c(Cl)c2)c(=O)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H12Cl4N4O3/c23-16-8-6-14(10-18(16)25)28-20(31)29(15-7-9-17(24)19(26)11-15)22(33)30(21(28)32)27-12-13-4-2-1-3-5-13/h1-12H/b27-12+
InChIKeyHZVWIUVOKXFSSB-KKMKTNMSSA-N
MW522.18 g/mol
LogP4.65
Rot. Bonds4

About 1-[(E)-benzylideneamino]-3,5-bis(3,4-dichlorophenyl)-1,3,5-triazinane-2,4,6-trione

1-[(E)-benzylideneamino]-3,5-bis(3,4-dichlorophenyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 10625838) has the molecular formula C22H12Cl4N4O3 and a molecular weight of 522.18 g/mol. Its IUPAC name is 1-[(E)-benzylideneamino]-3,5-bis(3,4-dichlorophenyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[(E)-benzylideneamino]-3,5-bis(3,4-dichlorophenyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID10625838
Molecular FormulaC22H12Cl4N4O3
Molecular Weight522.18 g/mol
Exact Mass519.97
IUPAC Name1-[(E)-benzylideneamino]-3,5-bis(3,4-dichlorophenyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(/N=C/c2ccccc2)c(=O)n(-c2ccc(Cl)c(Cl)c2)c(=O)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H12Cl4N4O3/c23-16-8-6-14(10-18(16)25)28-20(31)29(15-7-9-17(24)19(26)11-15)22(33)30(21(28)32)27-12-13-4-2-1-3-5-13/h1-12H/b27-12+
InChIKeyHZVWIUVOKXFSSB-KKMKTNMSSA-N
XLogP4.65
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.18
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-benzylideneamino]-3,5-bis(3,4-dichlorophenyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[(E)-benzylideneamino]-3,5-bis(3,4-dichlorophenyl)-1,3,5-triazinane-2,4,6-trione (CID 10625838) is 1-[(E)-benzylideneamino]-3,5-bis(3,4-dichlorophenyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[(E)-benzylideneamino]-3,5-bis(3,4-dichlorophenyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[(E)-benzylideneamino]-3,5-bis(3,4-dichlorophenyl)-1,3,5-triazinane-2,4,6-trione is O=c1n(/N=C/c2ccccc2)c(=O)n(-c2ccc(Cl)c(Cl)c2)c(=O)n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(E)-benzylideneamino]-3,5-bis(3,4-dichlorophenyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is HZVWIUVOKXFSSB-KKMKTNMSSA-N. The full InChI is InChI=1S/C22H12Cl4N4O3/c23-16-8-6-14(10-18(16)25)28-20(31)29(15-7-9-17(24)19(26)11-15)22(33)30(21(28)32)27-12-13-4-2-1-3-5-13/h1-12H/b27-12+.
What are the key properties of 1-[(E)-benzylideneamino]-3,5-bis(3,4-dichlorophenyl)-1,3,5-triazinane-2,4,6-trione?
1-[(E)-benzylideneamino]-3,5-bis(3,4-dichlorophenyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 522.18 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-benzylideneamino]-3,5-bis(3,4-dichlorophenyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 10625838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).