3-(4-bromophenyl)-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C18H14BrN5 — CID 1336331

IUPAC3-(4-bromophenyl)-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1ccc(Nc2ccc3nnc(-c4ccc(Br)cc4)n3n2)cc1
InChIInChI=1S/C18H14BrN5/c1-12-2-8-15(9-3-12)20-16-10-11-17-21-22-18(24(17)23-16)13-4-6-14(19)7-5-13/h2-11H,1H3,(H,20,23)
InChIKeyUOCHVDQBJUUBRZ-UHFFFAOYSA-N
MW380.25 g/mol
LogP4.61
Rot. Bonds3

About 3-(4-bromophenyl)-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-(4-bromophenyl)-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 1336331) has the molecular formula C18H14BrN5 and a molecular weight of 380.25 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID1336331
Molecular FormulaC18H14BrN5
Molecular Weight380.25 g/mol
Exact Mass379.04
IUPAC Name3-(4-bromophenyl)-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1ccc(Nc2ccc3nnc(-c4ccc(Br)cc4)n3n2)cc1
InChIInChI=1S/C18H14BrN5/c1-12-2-8-15(9-3-12)20-16-10-11-17-21-22-18(24(17)23-16)13-4-6-14(19)7-5-13/h2-11H,1H3,(H,20,23)
InChIKeyUOCHVDQBJUUBRZ-UHFFFAOYSA-N
XLogP4.61
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-(4-bromophenyl)-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 1336331) is 3-(4-bromophenyl)-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-(4-bromophenyl)-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-(4-bromophenyl)-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Cc1ccc(Nc2ccc3nnc(-c4ccc(Br)cc4)n3n2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is UOCHVDQBJUUBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5/c1-12-2-8-15(9-3-12)20-16-10-11-17-21-22-18(24(17)23-16)13-4-6-14(19)7-5-13/h2-11H,1H3,(H,20,23).
What are the key properties of 3-(4-bromophenyl)-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-(4-bromophenyl)-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 380.25 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 1336331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).