4-[[7-(cyclobutadienyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-N,N-dimethylbut-2-yn-1-amine

C21H19N5O — CID 70214486

IUPAC4-[[7-(cyclobutadienyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-N,N-dimethylbut-2-yn-1-amine
SMILESCN(C)CC#CCOc1nn2c(-c3ccccc3)nnc2cc1C1=CC=C1
InChIInChI=1S/C21H19N5O/c1-25(2)13-6-7-14-27-21-18(16-11-8-12-16)15-19-22-23-20(26(19)24-21)17-9-4-3-5-10-17/h3-5,8-12,15H,13-14H2,1-2H3
InChIKeyRYEXIRPGXMRMQE-UHFFFAOYSA-N
MW357.42 g/mol
LogP2.69
Rot. Bonds5

About 4-[[7-(cyclobutadienyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-N,N-dimethylbut-2-yn-1-amine

4-[[7-(cyclobutadienyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-N,N-dimethylbut-2-yn-1-amine (PubChem CID 70214486) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 4-[[7-(cyclobutadienyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-N,N-dimethylbut-2-yn-1-amine.

Molecular Properties

Compound Name4-[[7-(cyclobutadienyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-N,N-dimethylbut-2-yn-1-amine
PubChem CID70214486
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name4-[[7-(cyclobutadienyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-N,N-dimethylbut-2-yn-1-amine
SMILESCN(C)CC#CCOc1nn2c(-c3ccccc3)nnc2cc1C1=CC=C1
InChIInChI=1S/C21H19N5O/c1-25(2)13-6-7-14-27-21-18(16-11-8-12-16)15-19-22-23-20(26(19)24-21)17-9-4-3-5-10-17/h3-5,8-12,15H,13-14H2,1-2H3
InChIKeyRYEXIRPGXMRMQE-UHFFFAOYSA-N
XLogP2.69
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(cyclobutadienyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-N,N-dimethylbut-2-yn-1-amine?
The IUPAC name of 4-[[7-(cyclobutadienyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-N,N-dimethylbut-2-yn-1-amine (CID 70214486) is 4-[[7-(cyclobutadienyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-N,N-dimethylbut-2-yn-1-amine.
What is the SMILES notation for 4-[[7-(cyclobutadienyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-N,N-dimethylbut-2-yn-1-amine?
The canonical SMILES for 4-[[7-(cyclobutadienyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-N,N-dimethylbut-2-yn-1-amine is CN(C)CC#CCOc1nn2c(-c3ccccc3)nnc2cc1C1=CC=C1.
What is the InChIKey of 4-[[7-(cyclobutadienyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-N,N-dimethylbut-2-yn-1-amine?
The InChIKey is RYEXIRPGXMRMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c1-25(2)13-6-7-14-27-21-18(16-11-8-12-16)15-19-22-23-20(26(19)24-21)17-9-4-3-5-10-17/h3-5,8-12,15H,13-14H2,1-2H3.
What are the key properties of 4-[[7-(cyclobutadienyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-N,N-dimethylbut-2-yn-1-amine?
4-[[7-(cyclobutadienyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-N,N-dimethylbut-2-yn-1-amine has a molecular weight of 357.42 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(cyclobutadienyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-N,N-dimethylbut-2-yn-1-amine is sourced from PubChem (CID 70214486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).