6-[4-(4-bromophenyl)phenoxy]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C18H11BrF2N4O — CID 133425260

IUPAC6-[4-(4-bromophenyl)phenoxy]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)c1nnc2ccc(Oc3ccc(-c4ccc(Br)cc4)cc3)nn12
InChIInChI=1S/C18H11BrF2N4O/c19-13-5-1-11(2-6-13)12-3-7-14(8-4-12)26-16-10-9-15-22-23-18(17(20)21)25(15)24-16/h1-10,17H
InChIKeyLZSZZZDLYCBLBS-UHFFFAOYSA-N
MW417.21 g/mol
LogP5.28
Rot. Bonds4

About 6-[4-(4-bromophenyl)phenoxy]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-(4-bromophenyl)phenoxy]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 133425260) has the molecular formula C18H11BrF2N4O and a molecular weight of 417.21 g/mol. Its IUPAC name is 6-[4-(4-bromophenyl)phenoxy]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-(4-bromophenyl)phenoxy]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID133425260
Molecular FormulaC18H11BrF2N4O
Molecular Weight417.21 g/mol
Exact Mass416.01
IUPAC Name6-[4-(4-bromophenyl)phenoxy]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)c1nnc2ccc(Oc3ccc(-c4ccc(Br)cc4)cc3)nn12
InChIInChI=1S/C18H11BrF2N4O/c19-13-5-1-11(2-6-13)12-3-7-14(8-4-12)26-16-10-9-15-22-23-18(17(20)21)25(15)24-16/h1-10,17H
InChIKeyLZSZZZDLYCBLBS-UHFFFAOYSA-N
XLogP5.28
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.21
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-bromophenyl)phenoxy]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-(4-bromophenyl)phenoxy]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 133425260) is 6-[4-(4-bromophenyl)phenoxy]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-(4-bromophenyl)phenoxy]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-(4-bromophenyl)phenoxy]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)c1nnc2ccc(Oc3ccc(-c4ccc(Br)cc4)cc3)nn12.
What is the InChIKey of 6-[4-(4-bromophenyl)phenoxy]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is LZSZZZDLYCBLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrF2N4O/c19-13-5-1-11(2-6-13)12-3-7-14(8-4-12)26-16-10-9-15-22-23-18(17(20)21)25(15)24-16/h1-10,17H.
What are the key properties of 6-[4-(4-bromophenyl)phenoxy]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-(4-bromophenyl)phenoxy]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 417.21 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-bromophenyl)phenoxy]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 133425260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).