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

C19H18F3N7 — CID 67342242

IUPAC2-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C19H18F3N7/c20-19(21,22)18-25-24-16-6-7-17(26-29(16)18)28-9-3-8-27(10-11-28)13-15-5-2-1-4-14(15)12-23/h1-2,4-7H,3,8-11,13H2
InChIKeyNKTKEFQCUSNWIK-UHFFFAOYSA-N
MW401.40 g/mol
LogP2.73
Rot. Bonds3

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

2-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 67342242) has the molecular formula C19H18F3N7 and a molecular weight of 401.40 g/mol. Its IUPAC name is 2-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID67342242
Molecular FormulaC19H18F3N7
Molecular Weight401.40 g/mol
Exact Mass401.16
IUPAC Name2-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C19H18F3N7/c20-19(21,22)18-25-24-16-6-7-17(26-29(16)18)28-9-3-8-27(10-11-28)13-15-5-2-1-4-14(15)12-23/h1-2,4-7H,3,8-11,13H2
InChIKeyNKTKEFQCUSNWIK-UHFFFAOYSA-N
XLogP2.73
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 138989106
6-[4-[(2-methylsulfonylphenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 67339638
3-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]benzonitrile
CID 67340657
6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 35903039
6-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 67340876
6-[4-(furan-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 67341177
6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 17417962
6-[4-(1-benzothiophen-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 67341355
3-tert-butyl-6-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133489615
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 35869342
1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone
CID 35919133
6-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 67339923

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]methyl]benzonitrile (CID 67342242) is 2-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]methyl]benzonitrile is N#Cc1ccccc1CN1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1.
What is the InChIKey of 2-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is NKTKEFQCUSNWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N7/c20-19(21,22)18-25-24-16-6-7-17(26-29(16)18)28-9-3-8-27(10-11-28)13-15-5-2-1-4-14(15)12-23/h1-2,4-7H,3,8-11,13H2.
What are the key properties of 2-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]methyl]benzonitrile?
2-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 401.40 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 67342242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).