3-[7-(cyclobutadienyl)-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-oxazole

C16H12N8O2 — CID 67486268

IUPAC3-[7-(cyclobutadienyl)-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-oxazole
SMILESCn1cnc(COc2nn3c(-c4ccon4)nnc3cc2C2=CC=C2)n1
InChIInChI=1S/C16H12N8O2/c1-23-9-17-13(20-23)8-25-16-11(10-3-2-4-10)7-14-18-19-15(24(14)21-16)12-5-6-26-22-12/h2-7,9H,8H2,1H3
InChIKeyFZNDCDJTSSXXAM-UHFFFAOYSA-N
MW348.33 g/mol
LogP1.44
Rot. Bonds5

About 3-[7-(cyclobutadienyl)-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-oxazole

3-[7-(cyclobutadienyl)-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-oxazole (PubChem CID 67486268) has the molecular formula C16H12N8O2 and a molecular weight of 348.33 g/mol. Its IUPAC name is 3-[7-(cyclobutadienyl)-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[7-(cyclobutadienyl)-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-oxazole
PubChem CID67486268
Molecular FormulaC16H12N8O2
Molecular Weight348.33 g/mol
Exact Mass348.11
IUPAC Name3-[7-(cyclobutadienyl)-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-oxazole
SMILESCn1cnc(COc2nn3c(-c4ccon4)nnc3cc2C2=CC=C2)n1
InChIInChI=1S/C16H12N8O2/c1-23-9-17-13(20-23)8-25-16-11(10-3-2-4-10)7-14-18-19-15(24(14)21-16)12-5-6-26-22-12/h2-7,9H,8H2,1H3
InChIKeyFZNDCDJTSSXXAM-UHFFFAOYSA-N
XLogP1.44
TPSA109.05 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(cyclobutadienyl)-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-oxazole?
The IUPAC name of 3-[7-(cyclobutadienyl)-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-oxazole (CID 67486268) is 3-[7-(cyclobutadienyl)-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-oxazole.
What is the SMILES notation for 3-[7-(cyclobutadienyl)-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-oxazole?
The canonical SMILES for 3-[7-(cyclobutadienyl)-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-oxazole is Cn1cnc(COc2nn3c(-c4ccon4)nnc3cc2C2=CC=C2)n1.
What is the InChIKey of 3-[7-(cyclobutadienyl)-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-oxazole?
The InChIKey is FZNDCDJTSSXXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N8O2/c1-23-9-17-13(20-23)8-25-16-11(10-3-2-4-10)7-14-18-19-15(24(14)21-16)12-5-6-26-22-12/h2-7,9H,8H2,1H3.
What are the key properties of 3-[7-(cyclobutadienyl)-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-oxazole?
3-[7-(cyclobutadienyl)-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-oxazole has a molecular weight of 348.33 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(cyclobutadienyl)-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-oxazole is sourced from PubChem (CID 67486268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).