(4-bromothiophen-2-yl)-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone

C16H16BrN5O2S — CID 126911793

IUPAC(4-bromothiophen-2-yl)-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone
SMILESCOc1ccc2nnc(C3CCN(C(=O)c4cc(Br)cs4)CC3)n2n1
InChIInChI=1S/C16H16BrN5O2S/c1-24-14-3-2-13-18-19-15(22(13)20-14)10-4-6-21(7-5-10)16(23)12-8-11(17)9-25-12/h2-3,8-10H,4-7H2,1H3
InChIKeySISDFFKVVRYMFP-UHFFFAOYSA-N
MW422.31 g/mol
LogP2.98
Rot. Bonds3

About (4-bromothiophen-2-yl)-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone

(4-bromothiophen-2-yl)-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone (PubChem CID 126911793) has the molecular formula C16H16BrN5O2S and a molecular weight of 422.31 g/mol. Its IUPAC name is (4-bromothiophen-2-yl)-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromothiophen-2-yl)-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone
PubChem CID126911793
Molecular FormulaC16H16BrN5O2S
Molecular Weight422.31 g/mol
Exact Mass421.02
IUPAC Name(4-bromothiophen-2-yl)-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone
SMILESCOc1ccc2nnc(C3CCN(C(=O)c4cc(Br)cs4)CC3)n2n1
InChIInChI=1S/C16H16BrN5O2S/c1-24-14-3-2-13-18-19-15(22(13)20-14)10-4-6-21(7-5-10)16(23)12-8-11(17)9-25-12/h2-3,8-10H,4-7H2,1H3
InChIKeySISDFFKVVRYMFP-UHFFFAOYSA-N
XLogP2.98
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

cyclopropyl-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone
CID 126855968
(5-cyclopropyl-1H-pyrazol-3-yl)-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone
CID 126911488
cyclopent-3-en-1-yl-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone
CID 126911479
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethanone
CID 126855988
6-methoxy-3-(1-pyrimidin-2-ylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 126911515
4-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 126911442
6-methoxy-3-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126911528
(4-aminopiperidin-1-yl)-(4-bromothiophen-2-yl)methanone
CID 83558896
6-methoxy-3-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126911568
3-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-1-methylpiperidin-2-one
CID 126911720
2-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-4,5-dimethyl-1,3-thiazole
CID 126911792
6-methoxy-3-[1-[2-(triazol-2-yl)ethyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126911606

Frequently Asked Questions

What is the IUPAC name of (4-bromothiophen-2-yl)-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (4-bromothiophen-2-yl)-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone (CID 126911793) is (4-bromothiophen-2-yl)-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-bromothiophen-2-yl)-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (4-bromothiophen-2-yl)-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone is COc1ccc2nnc(C3CCN(C(=O)c4cc(Br)cs4)CC3)n2n1.
What is the InChIKey of (4-bromothiophen-2-yl)-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone?
The InChIKey is SISDFFKVVRYMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5O2S/c1-24-14-3-2-13-18-19-15(22(13)20-14)10-4-6-21(7-5-10)16(23)12-8-11(17)9-25-12/h2-3,8-10H,4-7H2,1H3.
What are the key properties of (4-bromothiophen-2-yl)-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone?
(4-bromothiophen-2-yl)-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone has a molecular weight of 422.31 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromothiophen-2-yl)-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 126911793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).