3-[[3-(2-bromophenyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine

C16H16BrN5 — CID 166308620

IUPAC3-[[3-(2-bromophenyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESBrc1ccccc1C1CCN(Cc2nnc3cccnn23)C1
InChIInChI=1S/C16H16BrN5/c17-14-5-2-1-4-13(14)12-7-9-21(10-12)11-16-20-19-15-6-3-8-18-22(15)16/h1-6,8,12H,7,9-11H2
InChIKeyICBUJMNAYYLPMR-UHFFFAOYSA-N
MW358.24 g/mol
LogP2.88
Rot. Bonds3

About 3-[[3-(2-bromophenyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine

3-[[3-(2-bromophenyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 166308620) has the molecular formula C16H16BrN5 and a molecular weight of 358.24 g/mol. Its IUPAC name is 3-[[3-(2-bromophenyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-[[3-(2-bromophenyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID166308620
Molecular FormulaC16H16BrN5
Molecular Weight358.24 g/mol
Exact Mass357.06
IUPAC Name3-[[3-(2-bromophenyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESBrc1ccccc1C1CCN(Cc2nnc3cccnn23)C1
InChIInChI=1S/C16H16BrN5/c17-14-5-2-1-4-13(14)12-7-9-21(10-12)11-16-20-19-15-6-3-8-18-22(15)16/h1-6,8,12H,7,9-11H2
InChIKeyICBUJMNAYYLPMR-UHFFFAOYSA-N
XLogP2.88
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2-bromophenyl)pyrrolidin-1-yl]ethanamine
CID 82625462
3-ethyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 89233361
N-([1,2,4]triazolo[4,3-b]pyridazin-3-ylmethyl)cyclopropanamine
CID 103294067
(3R)-1-[(3-bromo-2-pyridinyl)methyl]pyrrolidin-3-ol
CID 130576098
4-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]pyridine
CID 95871341
5-[[4-(2-bromophenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid
CID 136555441
3-(2-methoxyethyl)-4-([1,2,4]triazolo[4,3-b]pyridazin-3-ylmethyl)morpholine
CID 166308240
3-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 86915583
1-(1,4-dimethylpiperazin-2-yl)-N-([1,2,4]triazolo[4,3-b]pyridazin-3-ylmethyl)ethanamine
CID 167819063
2-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid
CID 56893108
1-benzyl-4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72880455
1-[(4-imidazo[1,2-b]pyridazin-3-ylphenyl)methyl]pyrrolidin-3-ol
CID 170511377

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-bromophenyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-[[3-(2-bromophenyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 166308620) is 3-[[3-(2-bromophenyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-[[3-(2-bromophenyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-[[3-(2-bromophenyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine is Brc1ccccc1C1CCN(Cc2nnc3cccnn23)C1.
What is the InChIKey of 3-[[3-(2-bromophenyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is ICBUJMNAYYLPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5/c17-14-5-2-1-4-13(14)12-7-9-21(10-12)11-16-20-19-15-6-3-8-18-22(15)16/h1-6,8,12H,7,9-11H2.
What are the key properties of 3-[[3-(2-bromophenyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-[[3-(2-bromophenyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 358.24 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-bromophenyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 166308620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).