5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione

C11H5Cl2N5O2 — CID 62859597

IUPAC5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(Nc3nc(Cl)nc(Cl)n3)ccc21
InChIInChI=1S/C11H5Cl2N5O2/c12-9-16-10(13)18-11(17-9)14-4-1-2-5-6(3-4)8(20)15-7(5)19/h1-3H,(H,15,19,20)(H,14,16,17,18)
InChIKeyWVKLDMJQIQSZNL-UHFFFAOYSA-N
MW310.10 g/mol
LogP1.81
Rot. Bonds2

About 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione

5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione (PubChem CID 62859597) has the molecular formula C11H5Cl2N5O2 and a molecular weight of 310.10 g/mol. Its IUPAC name is 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione
PubChem CID62859597
Molecular FormulaC11H5Cl2N5O2
Molecular Weight310.10 g/mol
Exact Mass308.98
IUPAC Name5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(Nc3nc(Cl)nc(Cl)n3)ccc21
InChIInChI=1S/C11H5Cl2N5O2/c12-9-16-10(13)18-11(17-9)14-4-1-2-5-6(3-4)8(20)15-7(5)19/h1-3H,(H,15,19,20)(H,14,16,17,18)
InChIKeyWVKLDMJQIQSZNL-UHFFFAOYSA-N
XLogP1.81
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.10
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(4,6-Dichloro-1,3,5-triazin-2-yl)amino]-N-(1,1-dimethylethyl)benzamide
CID 23116004
4-(4,6-Dichloro-[1,3,5]triazin-2-ylamino)benzamide
CID 85844161
2-{[4-chloro-6-(diphenylamino)-1,3,5-triazin-2-yl]oxy}-1H-isoindole-1,3(2H)-dione
CID 1515094
5-[(6-Amino-3,5-difluoro-2-pyridinyl)amino]isoindole-1,3-dione
CID 108371981
N-tert-butyl-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzamide
CID 15904488
1-(1,3-Dioxoisoindol-5-yl)-3-phenylurea
CID 17838193
3-[(4,6-Dichloro-1,3,5-triazin-2-yl)amino]benzamide
CID 20828220
5,6-Bis(1,3,5-triazin-2-ylamino)isoindole-1,3-dione
CID 22918448
4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-N-(2-methylheptan-2-yl)benzamide
CID 23116003
5-[[4,6-Bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione
CID 23541452
Copper(1+);5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(2-phosphanylethyl)isoindole-1,3-dione
CID 59531252
5-[(4,6-Dichloro-1,3,5-triazin-2-yl)amino]-2-(2-phosphanylethyl)isoindole-1,3-dione
CID 59531253

Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione?
The IUPAC name of 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione (CID 62859597) is 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione.
What is the SMILES notation for 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione?
The canonical SMILES for 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione is O=C1NC(=O)c2cc(Nc3nc(Cl)nc(Cl)n3)ccc21.
What is the InChIKey of 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione?
The InChIKey is WVKLDMJQIQSZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl2N5O2/c12-9-16-10(13)18-11(17-9)14-4-1-2-5-6(3-4)8(20)15-7(5)19/h1-3H,(H,15,19,20)(H,14,16,17,18).
What are the key properties of 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione?
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione has a molecular weight of 310.10 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione is sourced from PubChem (CID 62859597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).