3-benzyl-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine

C18H14N4O — CID 58959666

IUPAC3-benzyl-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine
SMILESc1ccc(Cc2nnc3ccc(Oc4ccccc4)nn23)cc1
InChIInChI=1S/C18H14N4O/c1-3-7-14(8-4-1)13-17-20-19-16-11-12-18(21-22(16)17)23-15-9-5-2-6-10-15/h1-12H,13H2
InChIKeyFBWZEWVUPPOANH-UHFFFAOYSA-N
MW302.34 g/mol
LogP3.51
Rot. Bonds4

About 3-benzyl-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine

3-benzyl-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 58959666) has the molecular formula C18H14N4O and a molecular weight of 302.34 g/mol. Its IUPAC name is 3-benzyl-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-benzyl-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID58959666
Molecular FormulaC18H14N4O
Molecular Weight302.34 g/mol
Exact Mass302.12
IUPAC Name3-benzyl-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine
SMILESc1ccc(Cc2nnc3ccc(Oc4ccccc4)nn23)cc1
InChIInChI=1S/C18H14N4O/c1-3-7-14(8-4-1)13-17-20-19-16-11-12-18(21-22(16)17)23-15-9-5-2-6-10-15/h1-12H,13H2
InChIKeyFBWZEWVUPPOANH-UHFFFAOYSA-N
XLogP3.51
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-benzyl-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine (CID 58959666) is 3-benzyl-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-benzyl-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-benzyl-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine is c1ccc(Cc2nnc3ccc(Oc4ccccc4)nn23)cc1.
What is the InChIKey of 3-benzyl-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is FBWZEWVUPPOANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O/c1-3-7-14(8-4-1)13-17-20-19-16-11-12-18(21-22(16)17)23-15-9-5-2-6-10-15/h1-12H,13H2.
What are the key properties of 3-benzyl-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine?
3-benzyl-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 302.34 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 58959666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).