3-(4-bromophenyl)-6-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine

C21H19BrN6 — CID 1336342

IUPAC3-(4-bromophenyl)-6-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESBrc1ccc(-c2nnc3ccc(N4CCN(c5ccccc5)CC4)nn23)cc1
InChIInChI=1S/C21H19BrN6/c22-17-8-6-16(7-9-17)21-24-23-19-10-11-20(25-28(19)21)27-14-12-26(13-15-27)18-4-2-1-3-5-18/h1-11H,12-15H2
InChIKeyIYWTYRXXKYFSHF-UHFFFAOYSA-N
MW435.33 g/mol
LogP3.88
Rot. Bonds3

About 3-(4-bromophenyl)-6-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine

3-(4-bromophenyl)-6-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 1336342) has the molecular formula C21H19BrN6 and a molecular weight of 435.33 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(4-bromophenyl)-6-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID1336342
Molecular FormulaC21H19BrN6
Molecular Weight435.33 g/mol
Exact Mass434.09
IUPAC Name3-(4-bromophenyl)-6-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESBrc1ccc(-c2nnc3ccc(N4CCN(c5ccccc5)CC4)nn23)cc1
InChIInChI=1S/C21H19BrN6/c22-17-8-6-16(7-9-17)21-24-23-19-10-11-20(25-28(19)21)27-14-12-26(13-15-27)18-4-2-1-3-5-18/h1-11H,12-15H2
InChIKeyIYWTYRXXKYFSHF-UHFFFAOYSA-N
XLogP3.88
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-[2,3,5,6-Tetrafluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 623376
7-(4-Benzylpiperazin-1-yl)-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine
CID 2019844
1-{3-Methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
CID 5308225
N-benzyl-N-methyl-3-phenyl[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 6620077
N-(4-fluorophenyl)-4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxamide
CID 9549989
4-[4-[(4-Bromophenyl)-phenyl-methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine
CID 3011470
2-(4-Bromo-phenyl)-5-butyl-[1,2,4]triazolo[1,5-c]quinazoline
CID 10156654
5-Bromo-2-(4-bromophenyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 168295897
2-(4-Bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine
CID 684959
6-[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 67339181
5-(4-Bromophenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 1087278
4-[3-(4-Bromophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine
CID 1486067

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-6-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(4-bromophenyl)-6-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 1336342) is 3-(4-bromophenyl)-6-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(4-bromophenyl)-6-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(4-bromophenyl)-6-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine is Brc1ccc(-c2nnc3ccc(N4CCN(c5ccccc5)CC4)nn23)cc1.
What is the InChIKey of 3-(4-bromophenyl)-6-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is IYWTYRXXKYFSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN6/c22-17-8-6-16(7-9-17)21-24-23-19-10-11-20(25-28(19)21)27-14-12-26(13-15-27)18-4-2-1-3-5-18/h1-11H,12-15H2.
What are the key properties of 3-(4-bromophenyl)-6-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
3-(4-bromophenyl)-6-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 435.33 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-6-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 1336342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).