3-(2-bromo-5-fluorophenoxy)-5,6-diethyl-1,2,4-triazine

C13H13BrFN3O — CID 105362319

IUPAC3-(2-bromo-5-fluorophenoxy)-5,6-diethyl-1,2,4-triazine
SMILESCCc1nnc(Oc2cc(F)ccc2Br)nc1CC
InChIInChI=1S/C13H13BrFN3O/c1-3-10-11(4-2)17-18-13(16-10)19-12-7-8(15)5-6-9(12)14/h5-7H,3-4H2,1-2H3
InChIKeyHMUHGEIITJFKGM-UHFFFAOYSA-N
MW326.17 g/mol
LogP3.69
Rot. Bonds4

About 3-(2-bromo-5-fluorophenoxy)-5,6-diethyl-1,2,4-triazine

3-(2-bromo-5-fluorophenoxy)-5,6-diethyl-1,2,4-triazine (PubChem CID 105362319) has the molecular formula C13H13BrFN3O and a molecular weight of 326.17 g/mol. Its IUPAC name is 3-(2-bromo-5-fluorophenoxy)-5,6-diethyl-1,2,4-triazine.

Molecular Properties

Compound Name3-(2-bromo-5-fluorophenoxy)-5,6-diethyl-1,2,4-triazine
PubChem CID105362319
Molecular FormulaC13H13BrFN3O
Molecular Weight326.17 g/mol
Exact Mass325.02
IUPAC Name3-(2-bromo-5-fluorophenoxy)-5,6-diethyl-1,2,4-triazine
SMILESCCc1nnc(Oc2cc(F)ccc2Br)nc1CC
InChIInChI=1S/C13H13BrFN3O/c1-3-10-11(4-2)17-18-13(16-10)19-12-7-8(15)5-6-9(12)14/h5-7H,3-4H2,1-2H3
InChIKeyHMUHGEIITJFKGM-UHFFFAOYSA-N
XLogP3.69
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 103483714
CID 103483714
CID 103483750
CID 103483750
CID 105362318
CID 105362318
CID 105362321
CID 105362321
CID 105362323
CID 105362323
CID 107099288
CID 107099288
CID 113707678
CID 113707678
CID 113707681
CID 113707681
CID 113787679
CID 113787679
CID 113917395
CID 113917395

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-fluorophenoxy)-5,6-diethyl-1,2,4-triazine?
The IUPAC name of 3-(2-bromo-5-fluorophenoxy)-5,6-diethyl-1,2,4-triazine (CID 105362319) is 3-(2-bromo-5-fluorophenoxy)-5,6-diethyl-1,2,4-triazine.
What is the SMILES notation for 3-(2-bromo-5-fluorophenoxy)-5,6-diethyl-1,2,4-triazine?
The canonical SMILES for 3-(2-bromo-5-fluorophenoxy)-5,6-diethyl-1,2,4-triazine is CCc1nnc(Oc2cc(F)ccc2Br)nc1CC.
What is the InChIKey of 3-(2-bromo-5-fluorophenoxy)-5,6-diethyl-1,2,4-triazine?
The InChIKey is HMUHGEIITJFKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O/c1-3-10-11(4-2)17-18-13(16-10)19-12-7-8(15)5-6-9(12)14/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-(2-bromo-5-fluorophenoxy)-5,6-diethyl-1,2,4-triazine?
3-(2-bromo-5-fluorophenoxy)-5,6-diethyl-1,2,4-triazine has a molecular weight of 326.17 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-fluorophenoxy)-5,6-diethyl-1,2,4-triazine is sourced from PubChem (CID 105362319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).