2-(4-chloro-2,5-difluorophenyl)-1,2,4-triazine-3,5-dione

C9H4ClF2N3O2 — CID 14277001

IUPAC2-(4-chloro-2,5-difluorophenyl)-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2cc(F)c(Cl)cc2F)c(=O)[nH]1
InChIInChI=1S/C9H4ClF2N3O2/c10-4-1-6(12)7(2-5(4)11)15-9(17)14-8(16)3-13-15/h1-3H,(H,14,16,17)
InChIKeyOXHUPRZYCMVXGP-UHFFFAOYSA-N
MW259.60 g/mol
LogP0.85
Rot. Bonds1

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

2-(4-chloro-2,5-difluorophenyl)-1,2,4-triazine-3,5-dione (PubChem CID 14277001) has the molecular formula C9H4ClF2N3O2 and a molecular weight of 259.60 g/mol. Its IUPAC name is 2-(4-chloro-2,5-difluorophenyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-(4-chloro-2,5-difluorophenyl)-1,2,4-triazine-3,5-dione
PubChem CID14277001
Molecular FormulaC9H4ClF2N3O2
Molecular Weight259.60 g/mol
Exact Mass259.00
IUPAC Name2-(4-chloro-2,5-difluorophenyl)-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2cc(F)c(Cl)cc2F)c(=O)[nH]1
InChIInChI=1S/C9H4ClF2N3O2/c10-4-1-6(12)7(2-5(4)11)15-9(17)14-8(16)3-13-15/h1-3H,(H,14,16,17)
InChIKeyOXHUPRZYCMVXGP-UHFFFAOYSA-N
XLogP0.85
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.60
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,5-difluorophenyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-(4-chloro-2,5-difluorophenyl)-1,2,4-triazine-3,5-dione (CID 14277001) is 2-(4-chloro-2,5-difluorophenyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-(4-chloro-2,5-difluorophenyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-(4-chloro-2,5-difluorophenyl)-1,2,4-triazine-3,5-dione is O=c1cnn(-c2cc(F)c(Cl)cc2F)c(=O)[nH]1.
What is the InChIKey of 2-(4-chloro-2,5-difluorophenyl)-1,2,4-triazine-3,5-dione?
The InChIKey is OXHUPRZYCMVXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF2N3O2/c10-4-1-6(12)7(2-5(4)11)15-9(17)14-8(16)3-13-15/h1-3H,(H,14,16,17).
What are the key properties of 2-(4-chloro-2,5-difluorophenyl)-1,2,4-triazine-3,5-dione?
2-(4-chloro-2,5-difluorophenyl)-1,2,4-triazine-3,5-dione has a molecular weight of 259.60 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,5-difluorophenyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 14277001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).