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

C16H15F3N6OS — CID 60521199

IUPACthiophen-3-yl-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccsc1)N1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C16H15F3N6OS/c17-16(18,19)15-21-20-12-2-3-13(22-25(12)15)23-5-1-6-24(8-7-23)14(26)11-4-9-27-10-11/h2-4,9-10H,1,5-8H2
InChIKeyHVFLDSVUWUXXAL-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.56
Rot. Bonds2

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

thiophen-3-yl-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 60521199) has the molecular formula C16H15F3N6OS and a molecular weight of 396.40 g/mol. Its IUPAC name is thiophen-3-yl-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namethiophen-3-yl-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]methanone
PubChem CID60521199
Molecular FormulaC16H15F3N6OS
Molecular Weight396.40 g/mol
Exact Mass396.10
IUPAC Namethiophen-3-yl-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccsc1)N1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C16H15F3N6OS/c17-16(18,19)15-21-20-12-2-3-13(22-25(12)15)23-5-1-6-24(8-7-23)14(26)11-4-9-27-10-11/h2-4,9-10H,1,5-8H2
InChIKeyHVFLDSVUWUXXAL-UHFFFAOYSA-N
XLogP2.56
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of thiophen-3-yl-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of thiophen-3-yl-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]methanone (CID 60521199) is thiophen-3-yl-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for thiophen-3-yl-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for thiophen-3-yl-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]methanone is O=C(c1ccsc1)N1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1.
What is the InChIKey of thiophen-3-yl-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is HVFLDSVUWUXXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N6OS/c17-16(18,19)15-21-20-12-2-3-13(22-25(12)15)23-5-1-6-24(8-7-23)14(26)11-4-9-27-10-11/h2-4,9-10H,1,5-8H2.
What are the key properties of thiophen-3-yl-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]methanone?
thiophen-3-yl-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 396.40 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-3-yl-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 60521199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).