N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C17H14F3N7O — CID 167965061

IUPACN-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFC(F)(F)c1nnc2ccc(NCCc3nc(Cc4ccccc4)no3)nn12
InChIInChI=1S/C17H14F3N7O/c18-17(19,20)16-24-23-14-7-6-12(25-27(14)16)21-9-8-15-22-13(26-28-15)10-11-4-2-1-3-5-11/h1-7H,8-10H2,(H,21,25)
InChIKeyYLTIAAYRQXOBAL-UHFFFAOYSA-N
MW389.34 g/mol
LogP2.77
Rot. Bonds6

About N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 167965061) has the molecular formula C17H14F3N7O and a molecular weight of 389.34 g/mol. Its IUPAC name is N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID167965061
Molecular FormulaC17H14F3N7O
Molecular Weight389.34 g/mol
Exact Mass389.12
IUPAC NameN-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFC(F)(F)c1nnc2ccc(NCCc3nc(Cc4ccccc4)no3)nn12
InChIInChI=1S/C17H14F3N7O/c18-17(19,20)16-24-23-14-7-6-12(25-27(14)16)21-9-8-15-22-13(26-28-15)10-11-4-2-1-3-5-11/h1-7H,8-10H2,(H,21,25)
InChIKeyYLTIAAYRQXOBAL-UHFFFAOYSA-N
XLogP2.77
TPSA94.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine 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 N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 167965061) is N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is FC(F)(F)c1nnc2ccc(NCCc3nc(Cc4ccccc4)no3)nn12.
What is the InChIKey of N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is YLTIAAYRQXOBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N7O/c18-17(19,20)16-24-23-14-7-6-12(25-27(14)16)21-9-8-15-22-13(26-28-15)10-11-4-2-1-3-5-11/h1-7H,8-10H2,(H,21,25).
What are the key properties of N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 389.34 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 167965061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).