(4-bromophenyl)-[4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone

C18H19BrN6O — CID 166200852

IUPAC(4-bromophenyl)-[4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone
SMILESCCc1nnc2ccc(N3CCN(C(=O)c4ccc(Br)cc4)CC3)nn12
InChIInChI=1S/C18H19BrN6O/c1-2-15-20-21-16-7-8-17(22-25(15)16)23-9-11-24(12-10-23)18(26)13-3-5-14(19)6-4-13/h3-8H,2,9-12H2,1H3
InChIKeyVYQIVKJKLQCGNA-UHFFFAOYSA-N
MW415.30 g/mol
LogP2.41
Rot. Bonds3

About (4-bromophenyl)-[4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone

(4-bromophenyl)-[4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone (PubChem CID 166200852) has the molecular formula C18H19BrN6O and a molecular weight of 415.30 g/mol. Its IUPAC name is (4-bromophenyl)-[4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone
PubChem CID166200852
Molecular FormulaC18H19BrN6O
Molecular Weight415.30 g/mol
Exact Mass414.08
IUPAC Name(4-bromophenyl)-[4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone
SMILESCCc1nnc2ccc(N3CCN(C(=O)c4ccc(Br)cc4)CC3)nn12
InChIInChI=1S/C18H19BrN6O/c1-2-15-20-21-16-7-8-17(22-25(15)16)23-9-11-24(12-10-23)18(26)13-3-5-14(19)6-4-13/h3-8H,2,9-12H2,1H3
InChIKeyVYQIVKJKLQCGNA-UHFFFAOYSA-N
XLogP2.41
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 162386508
(4-bromophenyl)-[4-[6-(diethylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121053372
(4-fluorophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134801416
(3,4-dimethoxyphenyl)-[2-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 155981791
3-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 29131696
(4-bromophenyl)-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 20867063
[4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 133489340
[2-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrazol-4-yl)methanone
CID 155981732
6-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971605
(4-bromophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 133332965
(4-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134801603
(3-fluorophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone
CID 20878041

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-bromophenyl)-[4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone (CID 166200852) is (4-bromophenyl)-[4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone is CCc1nnc2ccc(N3CCN(C(=O)c4ccc(Br)cc4)CC3)nn12.
What is the InChIKey of (4-bromophenyl)-[4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone?
The InChIKey is VYQIVKJKLQCGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN6O/c1-2-15-20-21-16-7-8-17(22-25(15)16)23-9-11-24(12-10-23)18(26)13-3-5-14(19)6-4-13/h3-8H,2,9-12H2,1H3.
What are the key properties of (4-bromophenyl)-[4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone?
(4-bromophenyl)-[4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone has a molecular weight of 415.30 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 166200852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).