benzyl 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidine-3-carboxylate

C22H19N5O2 — CID 75457557

IUPACbenzyl 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidine-3-carboxylate
SMILESO=C(OCc1ccccc1)C1CN(c2ccc3nnc(-c4ccccc4)n3n2)C1
InChIInChI=1S/C22H19N5O2/c28-22(29-15-16-7-3-1-4-8-16)18-13-26(14-18)20-12-11-19-23-24-21(27(19)25-20)17-9-5-2-6-10-17/h1-12,18H,13-15H2
InChIKeyCQAIEKGUZZRCAG-UHFFFAOYSA-N
MW385.43 g/mol
LogP2.97
Rot. Bonds5

About benzyl 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidine-3-carboxylate

benzyl 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidine-3-carboxylate (PubChem CID 75457557) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is benzyl 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidine-3-carboxylate
PubChem CID75457557
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC Namebenzyl 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidine-3-carboxylate
SMILESO=C(OCc1ccccc1)C1CN(c2ccc3nnc(-c4ccccc4)n3n2)C1
InChIInChI=1S/C22H19N5O2/c28-22(29-15-16-7-3-1-4-8-16)18-13-26(14-18)20-12-11-19-23-24-21(27(19)25-20)17-9-5-2-6-10-17/h1-12,18H,13-15H2
InChIKeyCQAIEKGUZZRCAG-UHFFFAOYSA-N
XLogP2.97
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidine-3-carboxylate?
The IUPAC name of benzyl 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidine-3-carboxylate (CID 75457557) is benzyl 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidine-3-carboxylate.
What is the SMILES notation for benzyl 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidine-3-carboxylate?
The canonical SMILES for benzyl 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidine-3-carboxylate is O=C(OCc1ccccc1)C1CN(c2ccc3nnc(-c4ccccc4)n3n2)C1.
What is the InChIKey of benzyl 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidine-3-carboxylate?
The InChIKey is CQAIEKGUZZRCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2/c28-22(29-15-16-7-3-1-4-8-16)18-13-26(14-18)20-12-11-19-23-24-21(27(19)25-20)17-9-5-2-6-10-17/h1-12,18H,13-15H2.
What are the key properties of benzyl 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidine-3-carboxylate?
benzyl 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidine-3-carboxylate has a molecular weight of 385.43 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidine-3-carboxylate is sourced from PubChem (CID 75457557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).