[4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone

C21H26N6O2 — CID 133489340

IUPAC[4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccc4nnc(C(C)(C)C)n4n3)CC2)cc1
InChIInChI=1S/C21H26N6O2/c1-21(2,3)20-23-22-17-9-10-18(24-27(17)20)25-11-13-26(14-12-25)19(28)15-5-7-16(29-4)8-6-15/h5-10H,11-14H2,1-4H3
InChIKeyZWEMQNNKWQDDQC-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.39
Rot. Bonds3

About [4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone

[4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 133489340) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is [4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
PubChem CID133489340
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name[4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccc4nnc(C(C)(C)C)n4n3)CC2)cc1
InChIInChI=1S/C21H26N6O2/c1-21(2,3)20-23-22-17-9-10-18(24-27(17)20)25-11-13-26(14-12-25)19(28)15-5-7-16(29-4)8-6-15/h5-10H,11-14H2,1-4H3
InChIKeyZWEMQNNKWQDDQC-UHFFFAOYSA-N
XLogP2.39
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-methoxyphenyl)-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 7292395
(4-methoxyphenyl)-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121053460
[4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 133488313
1-[4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 133489042
(4-methoxyphenyl)-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121145829
(4-tert-butylphenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50840699
(4-bromophenyl)-[4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone
CID 166200852
(4-fluorophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134801416
2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 133489859
(3-methoxyphenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134802467
2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-N-methylacetamide
CID 133492226
4-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]benzoic acid
CID 67340981

Frequently Asked Questions

What is the IUPAC name of [4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone (CID 133489340) is [4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCN(c3ccc4nnc(C(C)(C)C)n4n3)CC2)cc1.
What is the InChIKey of [4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is ZWEMQNNKWQDDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-21(2,3)20-23-22-17-9-10-18(24-27(17)20)25-11-13-26(14-12-25)19(28)15-5-7-16(29-4)8-6-15/h5-10H,11-14H2,1-4H3.
What are the key properties of [4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone?
[4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 394.48 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 133489340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).