2-bromo-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine

C6H8BrN3O — CID 67798785

IUPAC2-bromo-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine
SMILESCC1OCCn2nc(Br)nc21
InChIInChI=1S/C6H8BrN3O/c1-4-5-8-6(7)9-10(5)2-3-11-4/h4H,2-3H2,1H3
InChIKeyXCFJDXKSSYCEQU-UHFFFAOYSA-N
MW218.05 g/mol
LogP1.13
Rot. Bonds

About 2-bromo-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine

2-bromo-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine (PubChem CID 67798785) has the molecular formula C6H8BrN3O and a molecular weight of 218.05 g/mol. Its IUPAC name is 2-bromo-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name2-bromo-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine
PubChem CID67798785
Molecular FormulaC6H8BrN3O
Molecular Weight218.05 g/mol
Exact Mass216.99
IUPAC Name2-bromo-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine
SMILESCC1OCCn2nc(Br)nc21
InChIInChI=1S/C6H8BrN3O/c1-4-5-8-6(7)9-10(5)2-3-11-4/h4H,2-3H2,1H3
InChIKeyXCFJDXKSSYCEQU-UHFFFAOYSA-N
XLogP1.13
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.05
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine?
The IUPAC name of 2-bromo-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine (CID 67798785) is 2-bromo-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for 2-bromo-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine?
The canonical SMILES for 2-bromo-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine is CC1OCCn2nc(Br)nc21.
What is the InChIKey of 2-bromo-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine?
The InChIKey is XCFJDXKSSYCEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN3O/c1-4-5-8-6(7)9-10(5)2-3-11-4/h4H,2-3H2,1H3.
What are the key properties of 2-bromo-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine?
2-bromo-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine has a molecular weight of 218.05 g/mol, XLogP of 1.13, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 67798785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).