3-(2-bromo-5-fluorophenoxy)-1,2,4-benzotriazine

C13H7BrFN3O — CID 103203982

IUPAC3-(2-bromo-5-fluorophenoxy)-1,2,4-benzotriazine
SMILESFc1ccc(Br)c(Oc2nnc3ccccc3n2)c1
InChIInChI=1S/C13H7BrFN3O/c14-9-6-5-8(15)7-12(9)19-13-16-10-3-1-2-4-11(10)17-18-13/h1-7H
InChIKeyKSSWPOYCOSTJOC-UHFFFAOYSA-N
MW320.12 g/mol
LogP3.72
Rot. Bonds2

About 3-(2-bromo-5-fluorophenoxy)-1,2,4-benzotriazine

3-(2-bromo-5-fluorophenoxy)-1,2,4-benzotriazine (PubChem CID 103203982) has the molecular formula C13H7BrFN3O and a molecular weight of 320.12 g/mol. Its IUPAC name is 3-(2-bromo-5-fluorophenoxy)-1,2,4-benzotriazine.

Molecular Properties

Compound Name3-(2-bromo-5-fluorophenoxy)-1,2,4-benzotriazine
PubChem CID103203982
Molecular FormulaC13H7BrFN3O
Molecular Weight320.12 g/mol
Exact Mass318.98
IUPAC Name3-(2-bromo-5-fluorophenoxy)-1,2,4-benzotriazine
SMILESFc1ccc(Br)c(Oc2nnc3ccccc3n2)c1
InChIInChI=1S/C13H7BrFN3O/c14-9-6-5-8(15)7-12(9)19-13-16-10-3-1-2-4-11(10)17-18-13/h1-7H
InChIKeyKSSWPOYCOSTJOC-UHFFFAOYSA-N
XLogP3.72
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.12
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(2-bromo-5-fluorophenoxy)-1,2,4-benzotriazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-fluorophenoxy)-1,2,4-benzotriazine?
The IUPAC name of 3-(2-bromo-5-fluorophenoxy)-1,2,4-benzotriazine (CID 103203982) is 3-(2-bromo-5-fluorophenoxy)-1,2,4-benzotriazine.
What is the SMILES notation for 3-(2-bromo-5-fluorophenoxy)-1,2,4-benzotriazine?
The canonical SMILES for 3-(2-bromo-5-fluorophenoxy)-1,2,4-benzotriazine is Fc1ccc(Br)c(Oc2nnc3ccccc3n2)c1.
What is the InChIKey of 3-(2-bromo-5-fluorophenoxy)-1,2,4-benzotriazine?
The InChIKey is KSSWPOYCOSTJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrFN3O/c14-9-6-5-8(15)7-12(9)19-13-16-10-3-1-2-4-11(10)17-18-13/h1-7H.
What are the key properties of 3-(2-bromo-5-fluorophenoxy)-1,2,4-benzotriazine?
3-(2-bromo-5-fluorophenoxy)-1,2,4-benzotriazine has a molecular weight of 320.12 g/mol, XLogP of 3.72, 2 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)-1,2,4-benzotriazine is sourced from PubChem (CID 103203982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).