N-[2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]benzamide

C17H17F3N6O — CID 133367897

IUPACN-[2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]benzamide
SMILESCc1c(NCCNC(=O)c2ccccc2)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C17H17F3N6O/c1-10-11(2)14-23-24-16(17(18,19)20)26(14)25-13(10)21-8-9-22-15(27)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,21,25)(H,22,27)
InChIKeyQMWNGLGVAHDMIP-UHFFFAOYSA-N
MW378.36 g/mol
LogP2.60
Rot. Bonds5

About N-[2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]benzamide

N-[2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]benzamide (PubChem CID 133367897) has the molecular formula C17H17F3N6O and a molecular weight of 378.36 g/mol. Its IUPAC name is N-[2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]benzamide
PubChem CID133367897
Molecular FormulaC17H17F3N6O
Molecular Weight378.36 g/mol
Exact Mass378.14
IUPAC NameN-[2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]benzamide
SMILESCc1c(NCCNC(=O)c2ccccc2)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C17H17F3N6O/c1-10-11(2)14-23-24-16(17(18,19)20)26(14)25-13(10)21-8-9-22-15(27)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,21,25)(H,22,27)
InChIKeyQMWNGLGVAHDMIP-UHFFFAOYSA-N
XLogP2.60
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]benzamide?
The IUPAC name of N-[2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]benzamide (CID 133367897) is N-[2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]benzamide.
What is the SMILES notation for N-[2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]benzamide?
The canonical SMILES for N-[2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]benzamide is Cc1c(NCCNC(=O)c2ccccc2)nn2c(C(F)(F)F)nnc2c1C.
What is the InChIKey of N-[2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]benzamide?
The InChIKey is QMWNGLGVAHDMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O/c1-10-11(2)14-23-24-16(17(18,19)20)26(14)25-13(10)21-8-9-22-15(27)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,21,25)(H,22,27).
What are the key properties of N-[2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]benzamide?
N-[2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]benzamide has a molecular weight of 378.36 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]benzamide is sourced from PubChem (CID 133367897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).