2-bromo-8-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine

C12H11BrFN3O — CID 71235415

IUPAC2-bromo-8-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine
SMILESCc1c(F)cccc1C1OCCn2nc(Br)nc21
InChIInChI=1S/C12H11BrFN3O/c1-7-8(3-2-4-9(7)14)10-11-15-12(13)16-17(11)5-6-18-10/h2-4,10H,5-6H2,1H3
InChIKeyUIWGEDQIZHBJMB-UHFFFAOYSA-N
MW312.14 g/mol
LogP2.61
Rot. Bonds1

About 2-bromo-8-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine

2-bromo-8-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine (PubChem CID 71235415) has the molecular formula C12H11BrFN3O and a molecular weight of 312.14 g/mol. Its IUPAC name is 2-bromo-8-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name2-bromo-8-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine
PubChem CID71235415
Molecular FormulaC12H11BrFN3O
Molecular Weight312.14 g/mol
Exact Mass311.01
IUPAC Name2-bromo-8-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine
SMILESCc1c(F)cccc1C1OCCn2nc(Br)nc21
InChIInChI=1S/C12H11BrFN3O/c1-7-8(3-2-4-9(7)14)10-11-15-12(13)16-17(11)5-6-18-10/h2-4,10H,5-6H2,1H3
InChIKeyUIWGEDQIZHBJMB-UHFFFAOYSA-N
XLogP2.61
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.14
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-8-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine?
The IUPAC name of 2-bromo-8-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine (CID 71235415) is 2-bromo-8-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for 2-bromo-8-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine?
The canonical SMILES for 2-bromo-8-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine is Cc1c(F)cccc1C1OCCn2nc(Br)nc21.
What is the InChIKey of 2-bromo-8-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine?
The InChIKey is UIWGEDQIZHBJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O/c1-7-8(3-2-4-9(7)14)10-11-15-12(13)16-17(11)5-6-18-10/h2-4,10H,5-6H2,1H3.
What are the key properties of 2-bromo-8-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine?
2-bromo-8-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine has a molecular weight of 312.14 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-8-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 71235415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).