3-bromo-N-[4-(1H-imidazol-2-yl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C12H14BrN7 — CID 154788893

IUPAC3-bromo-N-[4-(1H-imidazol-2-yl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESBrc1nnc2ccc(NCCCCc3ncc[nH]3)nn12
InChIInChI=1S/C12H14BrN7/c13-12-18-17-11-5-4-10(19-20(11)12)14-6-2-1-3-9-15-7-8-16-9/h4-5,7-8H,1-3,6H2,(H,14,19)(H,15,16)
InChIKeyUMOKOCDBSXXPAU-UHFFFAOYSA-N
MW336.20 g/mol
LogP2.04
Rot. Bonds6

About 3-bromo-N-[4-(1H-imidazol-2-yl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-bromo-N-[4-(1H-imidazol-2-yl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 154788893) has the molecular formula C12H14BrN7 and a molecular weight of 336.20 g/mol. Its IUPAC name is 3-bromo-N-[4-(1H-imidazol-2-yl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-bromo-N-[4-(1H-imidazol-2-yl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID154788893
Molecular FormulaC12H14BrN7
Molecular Weight336.20 g/mol
Exact Mass335.05
IUPAC Name3-bromo-N-[4-(1H-imidazol-2-yl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESBrc1nnc2ccc(NCCCCc3ncc[nH]3)nn12
InChIInChI=1S/C12H14BrN7/c13-12-18-17-11-5-4-10(19-20(11)12)14-6-2-1-3-9-15-7-8-16-9/h4-5,7-8H,1-3,6H2,(H,14,19)(H,15,16)
InChIKeyUMOKOCDBSXXPAU-UHFFFAOYSA-N
XLogP2.04
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-bromo-N-[4-(1H-imidazol-2-yl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine with MolForge

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Related Compounds

5-bromo-N-[2-(1H-imidazol-2-yl)ethyl]pyrazin-2-amine
CID 130540621
N-[3-(1H-imidazol-2-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 90871760
5-bromo-N-[3-(1H-imidazol-2-yl)propyl]-4-methylpyridin-2-amine
CID 114869393
N-[3-(1H-imidazol-2-yl)propyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 141191562
3-[3-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137267431
N-[3-(1H-imidazol-2-yl)propyl]imidazo[1,2-a]pyridin-5-amine
CID 102625840
N-[3-(1H-imidazol-2-yl)propyl]-6-phenylpyridin-2-amine
CID 91802782
ethane;3-(1H-imidazol-2-yl)-N-methylpropan-1-amine
CID 142295385
3-N-[3-(1H-imidazol-2-yl)propyl]-1-methylpyrazole-3,4-diamine
CID 103078919
2-octyl-1H-imidazole
CID 18347297
2-dodecyl-1H-imidazole
CID 22019838
2-decyl-1H-imidazole
CID 3089145

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-(1H-imidazol-2-yl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-bromo-N-[4-(1H-imidazol-2-yl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 154788893) is 3-bromo-N-[4-(1H-imidazol-2-yl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-bromo-N-[4-(1H-imidazol-2-yl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-bromo-N-[4-(1H-imidazol-2-yl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Brc1nnc2ccc(NCCCCc3ncc[nH]3)nn12.
What is the InChIKey of 3-bromo-N-[4-(1H-imidazol-2-yl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is UMOKOCDBSXXPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN7/c13-12-18-17-11-5-4-10(19-20(11)12)14-6-2-1-3-9-15-7-8-16-9/h4-5,7-8H,1-3,6H2,(H,14,19)(H,15,16).
What are the key properties of 3-bromo-N-[4-(1H-imidazol-2-yl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-bromo-N-[4-(1H-imidazol-2-yl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 336.20 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-(1H-imidazol-2-yl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 154788893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).