6-(4-bromo-5-methyl-1,3-dihydroisoindol-2-yl)-3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazine

C17H16BrN5 — CID 166243720

IUPAC6-(4-bromo-5-methyl-1,3-dihydroisoindol-2-yl)-3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccc2c(c1Br)CN(c1ccc3nnc(C4CC4)n3n1)C2
InChIInChI=1S/C17H16BrN5/c1-10-2-3-12-8-22(9-13(12)16(10)18)15-7-6-14-19-20-17(11-4-5-11)23(14)21-15/h2-3,6-7,11H,4-5,8-9H2,1H3
InChIKeyVQLIMJQVJKNNRS-UHFFFAOYSA-N
MW370.25 g/mol
LogP3.59
Rot. Bonds2

About 6-(4-bromo-5-methyl-1,3-dihydroisoindol-2-yl)-3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazine

6-(4-bromo-5-methyl-1,3-dihydroisoindol-2-yl)-3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 166243720) has the molecular formula C17H16BrN5 and a molecular weight of 370.25 g/mol. Its IUPAC name is 6-(4-bromo-5-methyl-1,3-dihydroisoindol-2-yl)-3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(4-bromo-5-methyl-1,3-dihydroisoindol-2-yl)-3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID166243720
Molecular FormulaC17H16BrN5
Molecular Weight370.25 g/mol
Exact Mass369.06
IUPAC Name6-(4-bromo-5-methyl-1,3-dihydroisoindol-2-yl)-3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccc2c(c1Br)CN(c1ccc3nnc(C4CC4)n3n1)C2
InChIInChI=1S/C17H16BrN5/c1-10-2-3-12-8-22(9-13(12)16(10)18)15-7-6-14-19-20-17(11-4-5-11)23(14)21-15/h2-3,6-7,11H,4-5,8-9H2,1H3
InChIKeyVQLIMJQVJKNNRS-UHFFFAOYSA-N
XLogP3.59
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline
CID 163344367
(2R)-4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-propan-2-ylmorpholine
CID 97260429
1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-methyl-N-(oxolan-2-ylmethyl)azetidin-3-amine
CID 126922324
6-(azetidin-1-yl)-3-[1-(5-methylpyrazin-2-yl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126912755
2-methyl-5-[4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-1,3,4-thiadiazole
CID 126912392
3-[1-(6-methylpyrazin-2-yl)piperidin-4-yl]-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 126912401
3-(1-cyclopentylpiperidin-4-yl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 126912364
2-methyl-6-[4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]pyridazin-3-one
CID 126912553
3-cyclobutyl-6-(4-propan-2-ylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 53016958
2-[4-[6-(azetidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]-4,5-dimethyl-1,3-thiazole
CID 126912785
N-[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N,4-dimethylpyrimidin-2-amine
CID 126921798
N-[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]-2-methylbenzamide
CID 134801628

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-5-methyl-1,3-dihydroisoindol-2-yl)-3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(4-bromo-5-methyl-1,3-dihydroisoindol-2-yl)-3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 166243720) is 6-(4-bromo-5-methyl-1,3-dihydroisoindol-2-yl)-3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(4-bromo-5-methyl-1,3-dihydroisoindol-2-yl)-3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(4-bromo-5-methyl-1,3-dihydroisoindol-2-yl)-3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazine is Cc1ccc2c(c1Br)CN(c1ccc3nnc(C4CC4)n3n1)C2.
What is the InChIKey of 6-(4-bromo-5-methyl-1,3-dihydroisoindol-2-yl)-3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is VQLIMJQVJKNNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5/c1-10-2-3-12-8-22(9-13(12)16(10)18)15-7-6-14-19-20-17(11-4-5-11)23(14)21-15/h2-3,6-7,11H,4-5,8-9H2,1H3.
What are the key properties of 6-(4-bromo-5-methyl-1,3-dihydroisoindol-2-yl)-3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazine?
6-(4-bromo-5-methyl-1,3-dihydroisoindol-2-yl)-3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 370.25 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-5-methyl-1,3-dihydroisoindol-2-yl)-3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 166243720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).