7,8-dimethyl-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C17H19F3N8 — CID 133458574

IUPAC7,8-dimethyl-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1nccc(N2CCN(c3nn4c(C(F)(F)F)nnc4c(C)c3C)CC2)n1
InChIInChI=1S/C17H19F3N8/c1-10-11(2)15(25-28-14(10)23-24-16(28)17(18,19)20)27-8-6-26(7-9-27)13-4-5-21-12(3)22-13/h4-5H,6-9H2,1-3H3
InChIKeyQDNNXDSEGMFRLK-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.18
Rot. Bonds2

About 7,8-dimethyl-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

7,8-dimethyl-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 133458574) has the molecular formula C17H19F3N8 and a molecular weight of 392.39 g/mol. Its IUPAC name is 7,8-dimethyl-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name7,8-dimethyl-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID133458574
Molecular FormulaC17H19F3N8
Molecular Weight392.39 g/mol
Exact Mass392.17
IUPAC Name7,8-dimethyl-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1nccc(N2CCN(c3nn4c(C(F)(F)F)nnc4c(C)c3C)CC2)n1
InChIInChI=1S/C17H19F3N8/c1-10-11(2)15(25-28-14(10)23-24-16(28)17(18,19)20)27-8-6-26(7-9-27)13-4-5-21-12(3)22-13/h4-5H,6-9H2,1-3H3
InChIKeyQDNNXDSEGMFRLK-UHFFFAOYSA-N
XLogP2.18
TPSA75.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133458702
[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-(furan-3-yl)methanone
CID 133388189
5-[[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 133388201
1-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N,4-trimethylpiperidin-4-amine
CID 138019024
(2R)-1-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]propan-2-ol
CID 133486253
7,8-dimethyl-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133367953
6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 131961481
7,8-dimethyl-6-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133367639
4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-methylmorpholine
CID 133367845
1-(2-methylpyrimidin-4-yl)azepane
CID 126972484
6-[4-(1H-indol-3-yl)piperidin-1-yl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133367858
2-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 133367770

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 7,8-dimethyl-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 133458574) is 7,8-dimethyl-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 7,8-dimethyl-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 7,8-dimethyl-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is Cc1nccc(N2CCN(c3nn4c(C(F)(F)F)nnc4c(C)c3C)CC2)n1.
What is the InChIKey of 7,8-dimethyl-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is QDNNXDSEGMFRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N8/c1-10-11(2)15(25-28-14(10)23-24-16(28)17(18,19)20)27-8-6-26(7-9-27)13-4-5-21-12(3)22-13/h4-5H,6-9H2,1-3H3.
What are the key properties of 7,8-dimethyl-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
7,8-dimethyl-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 392.39 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 133458574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).