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

C15H21F3N6O — CID 133388279

IUPACN-[2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]-2,2-dimethylpropanamide
SMILESCc1c(NCCNC(=O)C(C)(C)C)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C15H21F3N6O/c1-8-9(2)11-21-22-12(15(16,17)18)24(11)23-10(8)19-6-7-20-13(25)14(3,4)5/h6-7H2,1-5H3,(H,19,23)(H,20,25)
InChIKeyQZTSJSUTYFACLP-UHFFFAOYSA-N
MW358.37 g/mol
LogP2.33
Rot. Bonds4

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

N-[2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]-2,2-dimethylpropanamide (PubChem CID 133388279) has the molecular formula C15H21F3N6O and a molecular weight of 358.37 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]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]-2,2-dimethylpropanamide
PubChem CID133388279
Molecular FormulaC15H21F3N6O
Molecular Weight358.37 g/mol
Exact Mass358.17
IUPAC NameN-[2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]-2,2-dimethylpropanamide
SMILESCc1c(NCCNC(=O)C(C)(C)C)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C15H21F3N6O/c1-8-9(2)11-21-22-12(15(16,17)18)24(11)23-10(8)19-6-7-20-13(25)14(3,4)5/h6-7H2,1-5H3,(H,19,23)(H,20,25)
InChIKeyQZTSJSUTYFACLP-UHFFFAOYSA-N
XLogP2.33
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 52.33
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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Related Compounds

N-[2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]benzamide
CID 133367897
4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoic acid
CID 122058687
N-carbamoyl-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanamide
CID 133430002
N-butyl-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133367648
N-[3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]-3-methylfuran-2-carboxamide
CID 133388244
methyl (2R)-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-methylpropanoate
CID 97157892
N-[(1,5-dimethylpyrazol-4-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133405643
N-[2-(1,3-benzodioxol-5-yl)ethyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133367782
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133428510
N-[(4-fluoro-3-methylphenyl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133367838
N-[(6-methoxy-3-pyridinyl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133367850
N-(1-ethylsulfonylpiperidin-4-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 138994541

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]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]-2,2-dimethylpropanamide (CID 133388279) is N-[2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]-2,2-dimethylpropanamide.
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]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]-2,2-dimethylpropanamide is Cc1c(NCCNC(=O)C(C)(C)C)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]-2,2-dimethylpropanamide?
The InChIKey is QZTSJSUTYFACLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N6O/c1-8-9(2)11-21-22-12(15(16,17)18)24(11)23-10(8)19-6-7-20-13(25)14(3,4)5/h6-7H2,1-5H3,(H,19,23)(H,20,25).
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]-2,2-dimethylpropanamide?
N-[2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]-2,2-dimethylpropanamide has a molecular weight of 358.37 g/mol, XLogP of 2.33, 4 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]-2,2-dimethylpropanamide is sourced from PubChem (CID 133388279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).