3-tert-butyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C17H19F3N6O — CID 133489716

IUPAC3-tert-butyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(C)(C)c1nnc2ccc(NCc3ccnc(OCC(F)(F)F)c3)nn12
InChIInChI=1S/C17H19F3N6O/c1-16(2,3)15-24-23-13-5-4-12(25-26(13)15)22-9-11-6-7-21-14(8-11)27-10-17(18,19)20/h4-8H,9-10H2,1-3H3,(H,22,25)
InChIKeySIQLIHHBAPHXEL-UHFFFAOYSA-N
MW380.37 g/mol
LogP3.37
Rot. Bonds5

About 3-tert-butyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-tert-butyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133489716) has the molecular formula C17H19F3N6O and a molecular weight of 380.37 g/mol. Its IUPAC name is 3-tert-butyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-tert-butyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133489716
Molecular FormulaC17H19F3N6O
Molecular Weight380.37 g/mol
Exact Mass380.16
IUPAC Name3-tert-butyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(C)(C)c1nnc2ccc(NCc3ccnc(OCC(F)(F)F)c3)nn12
InChIInChI=1S/C17H19F3N6O/c1-16(2,3)15-24-23-13-5-4-12(25-26(13)15)22-9-11-6-7-21-14(8-11)27-10-17(18,19)20/h4-8H,9-10H2,1-3H3,(H,22,25)
InChIKeySIQLIHHBAPHXEL-UHFFFAOYSA-N
XLogP3.37
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 31260275
3-tert-butyl-N-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488187
3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 51300733
N-[(4-fluoro-3-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 24587903
methyl 3-[[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]benzoate
CID 133493565
N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133275565
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 51300910
tert-butyl 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]benzoate
CID 133326477
3-tert-butyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133490022
methyl N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate
CID 171787356
[4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]methanesulfonamide
CID 16581976
N-(4,4,4-trifluorobutan-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 104854594

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-tert-butyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133489716) is 3-tert-butyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-tert-butyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-tert-butyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CC(C)(C)c1nnc2ccc(NCc3ccnc(OCC(F)(F)F)c3)nn12.
What is the InChIKey of 3-tert-butyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is SIQLIHHBAPHXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6O/c1-16(2,3)15-24-23-13-5-4-12(25-26(13)15)22-9-11-6-7-21-14(8-11)27-10-17(18,19)20/h4-8H,9-10H2,1-3H3,(H,22,25).
What are the key properties of 3-tert-butyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-tert-butyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 380.37 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133489716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).