[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-(furan-3-yl)methanone

C17H17F3N6O2 — CID 133388189

IUPAC[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-(furan-3-yl)methanone
SMILESCc1c(N2CCN(C(=O)c3ccoc3)CC2)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C17H17F3N6O2/c1-10-11(2)14(23-26-13(10)21-22-16(26)17(18,19)20)24-4-6-25(7-5-24)15(27)12-3-8-28-9-12/h3,8-9H,4-7H2,1-2H3
InChIKeyBEBNNYIUAMLZFQ-UHFFFAOYSA-N
MW394.36 g/mol
LogP2.32
Rot. Bonds2

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

[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-(furan-3-yl)methanone (PubChem CID 133388189) has the molecular formula C17H17F3N6O2 and a molecular weight of 394.36 g/mol. Its IUPAC name is [4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-(furan-3-yl)methanone.

Molecular Properties

Compound Name[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-(furan-3-yl)methanone
PubChem CID133388189
Molecular FormulaC17H17F3N6O2
Molecular Weight394.36 g/mol
Exact Mass394.14
IUPAC Name[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-(furan-3-yl)methanone
SMILESCc1c(N2CCN(C(=O)c3ccoc3)CC2)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C17H17F3N6O2/c1-10-11(2)14(23-26-13(10)21-22-16(26)17(18,19)20)24-4-6-25(7-5-24)15(27)12-3-8-28-9-12/h3,8-9H,4-7H2,1-2H3
InChIKeyBEBNNYIUAMLZFQ-UHFFFAOYSA-N
XLogP2.32
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-(furan-3-yl)methanone?
The IUPAC name of [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) is [4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-(furan-3-yl)methanone.
What is the SMILES notation for [4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-(furan-3-yl)methanone?
The canonical SMILES for [4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-(furan-3-yl)methanone is Cc1c(N2CCN(C(=O)c3ccoc3)CC2)nn2c(C(F)(F)F)nnc2c1C.
What is the InChIKey of [4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-(furan-3-yl)methanone?
The InChIKey is BEBNNYIUAMLZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O2/c1-10-11(2)14(23-26-13(10)21-22-16(26)17(18,19)20)24-4-6-25(7-5-24)15(27)12-3-8-28-9-12/h3,8-9H,4-7H2,1-2H3.
What are the key properties of [4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-(furan-3-yl)methanone?
[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-(furan-3-yl)methanone has a molecular weight of 394.36 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-(furan-3-yl)methanone is sourced from PubChem (CID 133388189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).