1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

C19H19F3N6O — CID 134161428

IUPAC1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cccc(C(F)(F)F)c1)N1CCCN(c2ccc3nncn3n2)CC1
InChIInChI=1S/C19H19F3N6O/c20-19(21,22)15-4-1-3-14(11-15)12-18(29)27-8-2-7-26(9-10-27)17-6-5-16-24-23-13-28(16)25-17/h1,3-6,11,13H,2,7-10,12H2
InChIKeyAFTXTZUNEVIVKS-UHFFFAOYSA-N
MW404.40 g/mol
LogP2.42
Rot. Bonds3

About 1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 134161428) has the molecular formula C19H19F3N6O and a molecular weight of 404.40 g/mol. Its IUPAC name is 1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID134161428
Molecular FormulaC19H19F3N6O
Molecular Weight404.40 g/mol
Exact Mass404.16
IUPAC Name1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cccc(C(F)(F)F)c1)N1CCCN(c2ccc3nncn3n2)CC1
InChIInChI=1S/C19H19F3N6O/c20-19(21,22)15-4-1-3-14(11-15)12-18(29)27-8-2-7-26(9-10-27)17-6-5-16-24-23-13-28(16)25-17/h1,3-6,11,13H,2,7-10,12H2
InChIKeyAFTXTZUNEVIVKS-UHFFFAOYSA-N
XLogP2.42
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3,5-bis(trifluoromethyl)phenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
CID 162386646
2-(3-ethynylphenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
CID 162386724
1-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 122340554
1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 134061591
2-[3-(difluoromethyl)-4-fluorophenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
CID 162386637
1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 91632710
1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78905090
1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 122342077
2-(cyclohexen-1-yl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
CID 136526716
N,N-dimethyl-4-[2-oxo-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 166884322
N-[6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 46053254
[1,2,4]triazolo[4,3-b]pyridazin-6-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 146079038

Frequently Asked Questions

What is the IUPAC name of 1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 134161428) is 1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is O=C(Cc1cccc(C(F)(F)F)c1)N1CCCN(c2ccc3nncn3n2)CC1.
What is the InChIKey of 1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is AFTXTZUNEVIVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O/c20-19(21,22)15-4-1-3-14(11-15)12-18(29)27-8-2-7-26(9-10-27)17-6-5-16-24-23-13-28(16)25-17/h1,3-6,11,13H,2,7-10,12H2.
What are the key properties of 1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 404.40 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 134161428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).