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

C13H13BrFN3O — CID 105362321

IUPAC3-(3-bromo-4-fluorophenoxy)-5,6-diethyl-1,2,4-triazine
SMILESCCc1nnc(Oc2ccc(F)c(Br)c2)nc1CC
InChIInChI=1S/C13H13BrFN3O/c1-3-11-12(4-2)17-18-13(16-11)19-8-5-6-10(15)9(14)7-8/h5-7H,3-4H2,1-2H3
InChIKeyQORKWBWXTNXAOQ-UHFFFAOYSA-N
MW326.17 g/mol
LogP3.69
Rot. Bonds4

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

3-(3-bromo-4-fluorophenoxy)-5,6-diethyl-1,2,4-triazine (PubChem CID 105362321) has the molecular formula C13H13BrFN3O and a molecular weight of 326.17 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenoxy)-5,6-diethyl-1,2,4-triazine.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenoxy)-5,6-diethyl-1,2,4-triazine
PubChem CID105362321
Molecular FormulaC13H13BrFN3O
Molecular Weight326.17 g/mol
Exact Mass325.02
IUPAC Name3-(3-bromo-4-fluorophenoxy)-5,6-diethyl-1,2,4-triazine
SMILESCCc1nnc(Oc2ccc(F)c(Br)c2)nc1CC
InChIInChI=1S/C13H13BrFN3O/c1-3-11-12(4-2)17-18-13(16-11)19-8-5-6-10(15)9(14)7-8/h5-7H,3-4H2,1-2H3
InChIKeyQORKWBWXTNXAOQ-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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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenoxy)-5,6-diethyl-1,2,4-triazine?
The IUPAC name of 3-(3-bromo-4-fluorophenoxy)-5,6-diethyl-1,2,4-triazine (CID 105362321) is 3-(3-bromo-4-fluorophenoxy)-5,6-diethyl-1,2,4-triazine.
What is the SMILES notation for 3-(3-bromo-4-fluorophenoxy)-5,6-diethyl-1,2,4-triazine?
The canonical SMILES for 3-(3-bromo-4-fluorophenoxy)-5,6-diethyl-1,2,4-triazine is CCc1nnc(Oc2ccc(F)c(Br)c2)nc1CC.
What is the InChIKey of 3-(3-bromo-4-fluorophenoxy)-5,6-diethyl-1,2,4-triazine?
The InChIKey is QORKWBWXTNXAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O/c1-3-11-12(4-2)17-18-13(16-11)19-8-5-6-10(15)9(14)7-8/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-(3-bromo-4-fluorophenoxy)-5,6-diethyl-1,2,4-triazine?
3-(3-bromo-4-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-(3-bromo-4-fluorophenoxy)-5,6-diethyl-1,2,4-triazine is sourced from PubChem (CID 105362321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).