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

C9H5Cl2N3O2 — CID 3662569

IUPAC2-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2cc(Cl)cc(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C9H5Cl2N3O2/c10-5-1-6(11)3-7(2-5)14-9(16)13-8(15)4-12-14/h1-4H,(H,13,15,16)
InChIKeyQCQNVWYZFJOIES-UHFFFAOYSA-N
MW258.06 g/mol
LogP1.23
Rot. Bonds1

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

2-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-dione (PubChem CID 3662569) has the molecular formula C9H5Cl2N3O2 and a molecular weight of 258.06 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-dione
PubChem CID3662569
Molecular FormulaC9H5Cl2N3O2
Molecular Weight258.06 g/mol
Exact Mass256.98
IUPAC Name2-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2cc(Cl)cc(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C9H5Cl2N3O2/c10-5-1-6(11)3-7(2-5)14-9(16)13-8(15)4-12-14/h1-4H,(H,13,15,16)
InChIKeyQCQNVWYZFJOIES-UHFFFAOYSA-N
XLogP1.23
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.06
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-dione (CID 3662569) is 2-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-dione is O=c1cnn(-c2cc(Cl)cc(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 2-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-dione?
The InChIKey is QCQNVWYZFJOIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2N3O2/c10-5-1-6(11)3-7(2-5)14-9(16)13-8(15)4-12-14/h1-4H,(H,13,15,16).
What are the key properties of 2-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-dione?
2-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-dione has a molecular weight of 258.06 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 3662569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).