3-tert-butyl-6-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

C16H23F3N6 — CID 133489615

IUPAC3-tert-butyl-6-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(C)(C)c1nnc2ccc(N3CCCN(CC(F)(F)F)CC3)nn12
InChIInChI=1S/C16H23F3N6/c1-15(2,3)14-21-20-12-5-6-13(22-25(12)14)24-8-4-7-23(9-10-24)11-16(17,18)19/h5-6H,4,7-11H2,1-3H3
InChIKeyDEXBYFHHRDAQAE-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.50
Rot. Bonds2

About 3-tert-butyl-6-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

3-tert-butyl-6-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 133489615) has the molecular formula C16H23F3N6 and a molecular weight of 356.40 g/mol. Its IUPAC name is 3-tert-butyl-6-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-tert-butyl-6-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID133489615
Molecular FormulaC16H23F3N6
Molecular Weight356.40 g/mol
Exact Mass356.19
IUPAC Name3-tert-butyl-6-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(C)(C)c1nnc2ccc(N3CCCN(CC(F)(F)F)CC3)nn12
InChIInChI=1S/C16H23F3N6/c1-15(2,3)14-21-20-12-5-6-13(22-25(12)14)24-8-4-7-23(9-10-24)11-16(17,18)19/h5-6H,4,7-11H2,1-3H3
InChIKeyDEXBYFHHRDAQAE-UHFFFAOYSA-N
XLogP2.50
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 138989106
3-tert-butyl-6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133488810
6-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 67340876
2-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 67342242
6-[4-(furan-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 67341177
N-methyl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]acetamide
CID 51301192
1-[4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 133489042
1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone
CID 35919133
2-methoxy-1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]ethanone
CID 138988937
6-[4-[(2-methylsulfonylphenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 67339638
2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 133489859
6-piperidin-1-yl-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 67339508

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-tert-butyl-6-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 133489615) is 3-tert-butyl-6-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-tert-butyl-6-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-tert-butyl-6-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is CC(C)(C)c1nnc2ccc(N3CCCN(CC(F)(F)F)CC3)nn12.
What is the InChIKey of 3-tert-butyl-6-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is DEXBYFHHRDAQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N6/c1-15(2,3)14-21-20-12-5-6-13(22-25(12)14)24-8-4-7-23(9-10-24)11-16(17,18)19/h5-6H,4,7-11H2,1-3H3.
What are the key properties of 3-tert-butyl-6-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-tert-butyl-6-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 356.40 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 133489615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).