3-[[3-(5-iodopyrimidin-2-yl)phenyl]methyl]-6-methoxy-[1,2,4]triazolo[4,3-b]pyridazine

C17H13IN6O — CID 58477191

IUPAC3-[[3-(5-iodopyrimidin-2-yl)phenyl]methyl]-6-methoxy-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc2nnc(Cc3cccc(-c4ncc(I)cn4)c3)n2n1
InChIInChI=1S/C17H13IN6O/c1-25-16-6-5-14-21-22-15(24(14)23-16)8-11-3-2-4-12(7-11)17-19-9-13(18)10-20-17/h2-7,9-10H,8H2,1H3
InChIKeyDYCREVIJZOIHEA-UHFFFAOYSA-N
MW444.24 g/mol
LogP2.79
Rot. Bonds4

About 3-[[3-(5-iodopyrimidin-2-yl)phenyl]methyl]-6-methoxy-[1,2,4]triazolo[4,3-b]pyridazine

3-[[3-(5-iodopyrimidin-2-yl)phenyl]methyl]-6-methoxy-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 58477191) has the molecular formula C17H13IN6O and a molecular weight of 444.24 g/mol. Its IUPAC name is 3-[[3-(5-iodopyrimidin-2-yl)phenyl]methyl]-6-methoxy-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-[[3-(5-iodopyrimidin-2-yl)phenyl]methyl]-6-methoxy-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID58477191
Molecular FormulaC17H13IN6O
Molecular Weight444.24 g/mol
Exact Mass444.02
IUPAC Name3-[[3-(5-iodopyrimidin-2-yl)phenyl]methyl]-6-methoxy-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc2nnc(Cc3cccc(-c4ncc(I)cn4)c3)n2n1
InChIInChI=1S/C17H13IN6O/c1-25-16-6-5-14-21-22-15(24(14)23-16)8-11-3-2-4-12(7-11)17-19-9-13(18)10-20-17/h2-7,9-10H,8H2,1H3
InChIKeyDYCREVIJZOIHEA-UHFFFAOYSA-N
XLogP2.79
TPSA78.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.24
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine
CID 46831775
[3-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] N,N-dimethylcarbamate
CID 71268425
2-[2-[3-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenyl]pyrimidin-5-yl]-N'-(2-pyrrolidin-1-ylethyl)propane-1,3-diimine
CID 90715547
[3-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] N-propylcarbamate
CID 67415754
6-methyl-3-[[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 44555060
3-[[3-[5-[1-imino-3-(2-methoxyethylimino)propan-2-yl]pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 91091904
3-benzyl-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine
CID 58959666
3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-N-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 46833194
[3-(5-methoxypyrimidin-2-yl)phenyl]methanol
CID 155039512
6-chloro-3-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 114289854
2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]ethanimidoyl]-6-methoxypyridazin-3-imine
CID 89416158
6-methoxy-3-(1-pyrimidin-2-ylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 126911515

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(5-iodopyrimidin-2-yl)phenyl]methyl]-6-methoxy-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-[[3-(5-iodopyrimidin-2-yl)phenyl]methyl]-6-methoxy-[1,2,4]triazolo[4,3-b]pyridazine (CID 58477191) is 3-[[3-(5-iodopyrimidin-2-yl)phenyl]methyl]-6-methoxy-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-[[3-(5-iodopyrimidin-2-yl)phenyl]methyl]-6-methoxy-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-[[3-(5-iodopyrimidin-2-yl)phenyl]methyl]-6-methoxy-[1,2,4]triazolo[4,3-b]pyridazine is COc1ccc2nnc(Cc3cccc(-c4ncc(I)cn4)c3)n2n1.
What is the InChIKey of 3-[[3-(5-iodopyrimidin-2-yl)phenyl]methyl]-6-methoxy-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is DYCREVIJZOIHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13IN6O/c1-25-16-6-5-14-21-22-15(24(14)23-16)8-11-3-2-4-12(7-11)17-19-9-13(18)10-20-17/h2-7,9-10H,8H2,1H3.
What are the key properties of 3-[[3-(5-iodopyrimidin-2-yl)phenyl]methyl]-6-methoxy-[1,2,4]triazolo[4,3-b]pyridazine?
3-[[3-(5-iodopyrimidin-2-yl)phenyl]methyl]-6-methoxy-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 444.24 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(5-iodopyrimidin-2-yl)phenyl]methyl]-6-methoxy-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 58477191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).