4-[(E)-(2,5-difluorophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione

C9H6F2N4O2 — CID 117061152

IUPAC4-[(E)-(2,5-difluorophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione
SMILESO=c1[nH][nH]c(=O)n1/N=C/c1cc(F)ccc1F
InChIInChI=1S/C9H6F2N4O2/c10-6-1-2-7(11)5(3-6)4-12-15-8(16)13-14-9(15)17/h1-4H,(H,13,16)(H,14,17)/b12-4+
InChIKeyPGWVUQUWCYLPKR-UUILKARUSA-N
MW240.17 g/mol
LogP0.03
Rot. Bonds2

About 4-[(E)-(2,5-difluorophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione

4-[(E)-(2,5-difluorophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione (PubChem CID 117061152) has the molecular formula C9H6F2N4O2 and a molecular weight of 240.17 g/mol. Its IUPAC name is 4-[(E)-(2,5-difluorophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-[(E)-(2,5-difluorophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione
PubChem CID117061152
Molecular FormulaC9H6F2N4O2
Molecular Weight240.17 g/mol
Exact Mass240.05
IUPAC Name4-[(E)-(2,5-difluorophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione
SMILESO=c1[nH][nH]c(=O)n1/N=C/c1cc(F)ccc1F
InChIInChI=1S/C9H6F2N4O2/c10-6-1-2-7(11)5(3-6)4-12-15-8(16)13-14-9(15)17/h1-4H,(H,13,16)(H,14,17)/b12-4+
InChIKeyPGWVUQUWCYLPKR-UUILKARUSA-N
XLogP0.03
TPSA83.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.17
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2,5-difluorophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-[(E)-(2,5-difluorophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione (CID 117061152) is 4-[(E)-(2,5-difluorophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-[(E)-(2,5-difluorophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-[(E)-(2,5-difluorophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione is O=c1[nH][nH]c(=O)n1/N=C/c1cc(F)ccc1F.
What is the InChIKey of 4-[(E)-(2,5-difluorophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione?
The InChIKey is PGWVUQUWCYLPKR-UUILKARUSA-N. The full InChI is InChI=1S/C9H6F2N4O2/c10-6-1-2-7(11)5(3-6)4-12-15-8(16)13-14-9(15)17/h1-4H,(H,13,16)(H,14,17)/b12-4+.
What are the key properties of 4-[(E)-(2,5-difluorophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione?
4-[(E)-(2,5-difluorophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione has a molecular weight of 240.17 g/mol, XLogP of 0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2,5-difluorophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 117061152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).