9-bromo-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

C12H9BrF3N3O2 — CID 86727301

IUPAC9-bromo-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCC1C(=O)NN=C2COc3cc(C(F)(F)F)c(Br)cc3N21
InChIInChI=1S/C12H9BrF3N3O2/c1-5-11(20)18-17-10-4-21-9-2-6(12(14,15)16)7(13)3-8(9)19(5)10/h2-3,5H,4H2,1H3,(H,18,20)
InChIKeyKBGHXUBNHDDUAO-UHFFFAOYSA-N
MW364.12 g/mol
LogP2.50
Rot. Bonds

About 9-bromo-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

9-bromo-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 86727301) has the molecular formula C12H9BrF3N3O2 and a molecular weight of 364.12 g/mol. Its IUPAC name is 9-bromo-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name9-bromo-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID86727301
Molecular FormulaC12H9BrF3N3O2
Molecular Weight364.12 g/mol
Exact Mass362.98
IUPAC Name9-bromo-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCC1C(=O)NN=C2COc3cc(C(F)(F)F)c(Br)cc3N21
InChIInChI=1S/C12H9BrF3N3O2/c1-5-11(20)18-17-10-4-21-9-2-6(12(14,15)16)7(13)3-8(9)19(5)10/h2-3,5H,4H2,1H3,(H,18,20)
InChIKeyKBGHXUBNHDDUAO-UHFFFAOYSA-N
XLogP2.50
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.12
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The IUPAC name of 9-bromo-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 86727301) is 9-bromo-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.
What is the SMILES notation for 9-bromo-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The canonical SMILES for 9-bromo-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is CC1C(=O)NN=C2COc3cc(C(F)(F)F)c(Br)cc3N21.
What is the InChIKey of 9-bromo-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is KBGHXUBNHDDUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3N3O2/c1-5-11(20)18-17-10-4-21-9-2-6(12(14,15)16)7(13)3-8(9)19(5)10/h2-3,5H,4H2,1H3,(H,18,20).
What are the key properties of 9-bromo-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
9-bromo-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one has a molecular weight of 364.12 g/mol, XLogP of 2.50, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 86727301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).