2-(3,4,5-trichlorophenyl)-1,2,4-triazine-3,5-dione

C9H4Cl3N3O2 — CID 12569259

IUPAC2-(3,4,5-trichlorophenyl)-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2cc(Cl)c(Cl)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C9H4Cl3N3O2/c10-5-1-4(2-6(11)8(5)12)15-9(17)14-7(16)3-13-15/h1-3H,(H,14,16,17)
InChIKeyHIZKOAOSMLFPFK-UHFFFAOYSA-N
MW292.51 g/mol
LogP1.88
Rot. Bonds1

About 2-(3,4,5-trichlorophenyl)-1,2,4-triazine-3,5-dione

2-(3,4,5-trichlorophenyl)-1,2,4-triazine-3,5-dione (PubChem CID 12569259) has the molecular formula C9H4Cl3N3O2 and a molecular weight of 292.51 g/mol. Its IUPAC name is 2-(3,4,5-trichlorophenyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-(3,4,5-trichlorophenyl)-1,2,4-triazine-3,5-dione
PubChem CID12569259
Molecular FormulaC9H4Cl3N3O2
Molecular Weight292.51 g/mol
Exact Mass290.94
IUPAC Name2-(3,4,5-trichlorophenyl)-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2cc(Cl)c(Cl)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C9H4Cl3N3O2/c10-5-1-4(2-6(11)8(5)12)15-9(17)14-7(16)3-13-15/h1-3H,(H,14,16,17)
InChIKeyHIZKOAOSMLFPFK-UHFFFAOYSA-N
XLogP1.88
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.51
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trichlorophenyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-(3,4,5-trichlorophenyl)-1,2,4-triazine-3,5-dione (CID 12569259) is 2-(3,4,5-trichlorophenyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-(3,4,5-trichlorophenyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-(3,4,5-trichlorophenyl)-1,2,4-triazine-3,5-dione is O=c1cnn(-c2cc(Cl)c(Cl)c(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 2-(3,4,5-trichlorophenyl)-1,2,4-triazine-3,5-dione?
The InChIKey is HIZKOAOSMLFPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl3N3O2/c10-5-1-4(2-6(11)8(5)12)15-9(17)14-7(16)3-13-15/h1-3H,(H,14,16,17).
What are the key properties of 2-(3,4,5-trichlorophenyl)-1,2,4-triazine-3,5-dione?
2-(3,4,5-trichlorophenyl)-1,2,4-triazine-3,5-dione has a molecular weight of 292.51 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trichlorophenyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 12569259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).