4-bromo-2-methyl-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one

C14H15BrN8O — CID 86942820

IUPAC4-bromo-2-methyl-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one
SMILESCn1ncc(N2CCN(c3ccc4nncn4n3)CC2)c(Br)c1=O
InChIInChI=1S/C14H15BrN8O/c1-20-14(24)13(15)10(8-17-20)21-4-6-22(7-5-21)12-3-2-11-18-16-9-23(11)19-12/h2-3,8-9H,4-7H2,1H3
InChIKeyYQVCRQNBSVBSEP-UHFFFAOYSA-N
MW391.23 g/mol
LogP0.31
Rot. Bonds2

About 4-bromo-2-methyl-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one

4-bromo-2-methyl-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one (PubChem CID 86942820) has the molecular formula C14H15BrN8O and a molecular weight of 391.23 g/mol. Its IUPAC name is 4-bromo-2-methyl-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-methyl-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one
PubChem CID86942820
Molecular FormulaC14H15BrN8O
Molecular Weight391.23 g/mol
Exact Mass390.06
IUPAC Name4-bromo-2-methyl-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one
SMILESCn1ncc(N2CCN(c3ccc4nncn4n3)CC2)c(Br)c1=O
InChIInChI=1S/C14H15BrN8O/c1-20-14(24)13(15)10(8-17-20)21-4-6-22(7-5-21)12-3-2-11-18-16-9-23(11)19-12/h2-3,8-9H,4-7H2,1H3
InChIKeyYQVCRQNBSVBSEP-UHFFFAOYSA-N
XLogP0.31
TPSA84.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-benzyl-4-chloro-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one
CID 133281312
4-bromo-2-methyl-5-piperidin-1-ylpyridazin-3-one
CID 28693448
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 163352969
2-[4-[6-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanol
CID 165434332
1-[4-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 133303562
6-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 171702464
4-bromo-2-methyl-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyridazin-3-one
CID 155544430
1-[3-nitro-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]phenyl]ethanone
CID 133281286
4-bromo-2-methyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyridazin-3-one
CID 133302980
6-[4-[5-(methylsulfanylmethyl)-2-pyridinyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 154768884
5-[4-(2-aminoethyl)piperidin-1-yl]-4-bromo-2-methylpyridazin-3-one
CID 114445498
4-bromo-5-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 133303260

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 4-bromo-2-methyl-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one (CID 86942820) is 4-bromo-2-methyl-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-methyl-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-methyl-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one is Cn1ncc(N2CCN(c3ccc4nncn4n3)CC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-methyl-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one?
The InChIKey is YQVCRQNBSVBSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN8O/c1-20-14(24)13(15)10(8-17-20)21-4-6-22(7-5-21)12-3-2-11-18-16-9-23(11)19-12/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 4-bromo-2-methyl-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one?
4-bromo-2-methyl-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one has a molecular weight of 391.23 g/mol, XLogP of 0.31, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 86942820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).