2-[(2,6-difluorophenyl)methyl]-6-phenyl-1,2,4-triazine-3,5-dione

C16H11F2N3O2 — CID 22313051

IUPAC2-[(2,6-difluorophenyl)methyl]-6-phenyl-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n(Cc2c(F)cccc2F)nc1-c1ccccc1
InChIInChI=1S/C16H11F2N3O2/c17-12-7-4-8-13(18)11(12)9-21-16(23)19-15(22)14(20-21)10-5-2-1-3-6-10/h1-8H,9H2,(H,19,22,23)
InChIKeyZZESIKLBQLKANW-UHFFFAOYSA-N
MW315.28 g/mol
LogP1.93
Rot. Bonds3

About 2-[(2,6-difluorophenyl)methyl]-6-phenyl-1,2,4-triazine-3,5-dione

2-[(2,6-difluorophenyl)methyl]-6-phenyl-1,2,4-triazine-3,5-dione (PubChem CID 22313051) has the molecular formula C16H11F2N3O2 and a molecular weight of 315.28 g/mol. Its IUPAC name is 2-[(2,6-difluorophenyl)methyl]-6-phenyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[(2,6-difluorophenyl)methyl]-6-phenyl-1,2,4-triazine-3,5-dione
PubChem CID22313051
Molecular FormulaC16H11F2N3O2
Molecular Weight315.28 g/mol
Exact Mass315.08
IUPAC Name2-[(2,6-difluorophenyl)methyl]-6-phenyl-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n(Cc2c(F)cccc2F)nc1-c1ccccc1
InChIInChI=1S/C16H11F2N3O2/c17-12-7-4-8-13(18)11(12)9-21-16(23)19-15(22)14(20-21)10-5-2-1-3-6-10/h1-8H,9H2,(H,19,22,23)
InChIKeyZZESIKLBQLKANW-UHFFFAOYSA-N
XLogP1.93
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorophenyl)methyl]-6-phenyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[(2,6-difluorophenyl)methyl]-6-phenyl-1,2,4-triazine-3,5-dione (CID 22313051) is 2-[(2,6-difluorophenyl)methyl]-6-phenyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[(2,6-difluorophenyl)methyl]-6-phenyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[(2,6-difluorophenyl)methyl]-6-phenyl-1,2,4-triazine-3,5-dione is O=c1[nH]c(=O)n(Cc2c(F)cccc2F)nc1-c1ccccc1.
What is the InChIKey of 2-[(2,6-difluorophenyl)methyl]-6-phenyl-1,2,4-triazine-3,5-dione?
The InChIKey is ZZESIKLBQLKANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O2/c17-12-7-4-8-13(18)11(12)9-21-16(23)19-15(22)14(20-21)10-5-2-1-3-6-10/h1-8H,9H2,(H,19,22,23).
What are the key properties of 2-[(2,6-difluorophenyl)methyl]-6-phenyl-1,2,4-triazine-3,5-dione?
2-[(2,6-difluorophenyl)methyl]-6-phenyl-1,2,4-triazine-3,5-dione has a molecular weight of 315.28 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluorophenyl)methyl]-6-phenyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 22313051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).