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

C9H6ClN3O2 — CID 12569253

IUPAC2-(4-chlorophenyl)-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C9H6ClN3O2/c10-6-1-3-7(4-2-6)13-9(15)12-8(14)5-11-13/h1-5H,(H,12,14,15)
InChIKeyLFPCOKWFNVKUNS-UHFFFAOYSA-N
MW223.62 g/mol
LogP0.57
Rot. Bonds1

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

2-(4-chlorophenyl)-1,2,4-triazine-3,5-dione (PubChem CID 12569253) has the molecular formula C9H6ClN3O2 and a molecular weight of 223.62 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1,2,4-triazine-3,5-dione
PubChem CID12569253
Molecular FormulaC9H6ClN3O2
Molecular Weight223.62 g/mol
Exact Mass223.01
IUPAC Name2-(4-chlorophenyl)-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C9H6ClN3O2/c10-6-1-3-7(4-2-6)13-9(15)12-8(14)5-11-13/h1-5H,(H,12,14,15)
InChIKeyLFPCOKWFNVKUNS-UHFFFAOYSA-N
XLogP0.57
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.62
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-(4-chlorophenyl)-1,2,4-triazine-3,5-dione (CID 12569253) is 2-(4-chlorophenyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-(4-chlorophenyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-(4-chlorophenyl)-1,2,4-triazine-3,5-dione is O=c1cnn(-c2ccc(Cl)cc2)c(=O)[nH]1.
What is the InChIKey of 2-(4-chlorophenyl)-1,2,4-triazine-3,5-dione?
The InChIKey is LFPCOKWFNVKUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O2/c10-6-1-3-7(4-2-6)13-9(15)12-8(14)5-11-13/h1-5H,(H,12,14,15).
What are the key properties of 2-(4-chlorophenyl)-1,2,4-triazine-3,5-dione?
2-(4-chlorophenyl)-1,2,4-triazine-3,5-dione has a molecular weight of 223.62 g/mol, XLogP of 0.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 12569253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).