3-(trifluoromethyl)-N-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C16H10F9N5 — CID 172574458

IUPAC3-(trifluoromethyl)-N-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFC(F)(F)CC(Nc1ccc2nnc(C(F)(F)F)n2n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H10F9N5/c17-14(18,19)7-10(8-1-3-9(4-2-8)15(20,21)22)26-11-5-6-12-27-28-13(16(23,24)25)30(12)29-11/h1-6,10H,7H2,(H,26,29)
InChIKeyNGYSABZAGLQKGE-UHFFFAOYSA-N
MW443.27 g/mol
LogP5.27
Rot. Bonds4

About 3-(trifluoromethyl)-N-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-(trifluoromethyl)-N-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 172574458) has the molecular formula C16H10F9N5 and a molecular weight of 443.27 g/mol. Its IUPAC name is 3-(trifluoromethyl)-N-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(trifluoromethyl)-N-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID172574458
Molecular FormulaC16H10F9N5
Molecular Weight443.27 g/mol
Exact Mass443.08
IUPAC Name3-(trifluoromethyl)-N-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFC(F)(F)CC(Nc1ccc2nnc(C(F)(F)F)n2n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H10F9N5/c17-14(18,19)7-10(8-1-3-9(4-2-8)15(20,21)22)26-11-5-6-12-27-28-13(16(23,24)25)30(12)29-11/h1-6,10H,7H2,(H,26,29)
InChIKeyNGYSABZAGLQKGE-UHFFFAOYSA-N
XLogP5.27
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.27
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,4,4-trifluorobutan-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 104854594
N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 106950542
N-(1-phenylpent-4-enyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133394890
(2S)-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butan-1-ol
CID 133434767
N-pent-4-yn-2-yl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 103705063
N-[2-(oxolan-3-yl)-1-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133413517
N-[1-(2,4-difluorophenyl)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 71853362
N-[(1R)-1-(2,4-difluorophenyl)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 96541120
1,1-difluoro-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propan-2-ol
CID 103731282
N-(1-ethylsulfanylpropan-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 103705215
N-cyclopropyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 29131460
3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propane-1,2-diol
CID 103801573

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-N-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-(trifluoromethyl)-N-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 172574458) is 3-(trifluoromethyl)-N-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-(trifluoromethyl)-N-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-(trifluoromethyl)-N-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is FC(F)(F)CC(Nc1ccc2nnc(C(F)(F)F)n2n1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(trifluoromethyl)-N-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is NGYSABZAGLQKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F9N5/c17-14(18,19)7-10(8-1-3-9(4-2-8)15(20,21)22)26-11-5-6-12-27-28-13(16(23,24)25)30(12)29-11/h1-6,10H,7H2,(H,26,29).
What are the key properties of 3-(trifluoromethyl)-N-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-(trifluoromethyl)-N-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 443.27 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-N-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 172574458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).