2-[4-(difluoromethoxy)phenyl]-1,2,4-triazine-3,5-dione

C10H7F2N3O3 — CID 134119934

IUPAC2-[4-(difluoromethoxy)phenyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2ccc(OC(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C10H7F2N3O3/c11-9(12)18-7-3-1-6(2-4-7)15-10(17)14-8(16)5-13-15/h1-5,9H,(H,14,16,17)
InChIKeyYLKSVEUVUTWKIA-UHFFFAOYSA-N
MW255.18 g/mol
LogP0.52
Rot. Bonds3

About 2-[4-(difluoromethoxy)phenyl]-1,2,4-triazine-3,5-dione

2-[4-(difluoromethoxy)phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 134119934) has the molecular formula C10H7F2N3O3 and a molecular weight of 255.18 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]-1,2,4-triazine-3,5-dione
PubChem CID134119934
Molecular FormulaC10H7F2N3O3
Molecular Weight255.18 g/mol
Exact Mass255.05
IUPAC Name2-[4-(difluoromethoxy)phenyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2ccc(OC(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C10H7F2N3O3/c11-9(12)18-7-3-1-6(2-4-7)15-10(17)14-8(16)5-13-15/h1-5,9H,(H,14,16,17)
InChIKeyYLKSVEUVUTWKIA-UHFFFAOYSA-N
XLogP0.52
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.18
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-1,2,4-triazine-3,5-dione (CID 134119934) is 2-[4-(difluoromethoxy)phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-1,2,4-triazine-3,5-dione is O=c1cnn(-c2ccc(OC(F)F)cc2)c(=O)[nH]1.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is YLKSVEUVUTWKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2N3O3/c11-9(12)18-7-3-1-6(2-4-7)15-10(17)14-8(16)5-13-15/h1-5,9H,(H,14,16,17).
What are the key properties of 2-[4-(difluoromethoxy)phenyl]-1,2,4-triazine-3,5-dione?
2-[4-(difluoromethoxy)phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 255.18 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 134119934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).