6-[1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid

C14H12BrF3N6O2 — CID 66634251

IUPAC6-[1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid
SMILESCC(c1ccc(N)nn1)c1nnc2ccc(Br)cn12.O=C(O)C(F)(F)F
InChIInChI=1S/C12H11BrN6.C2HF3O2/c1-7(9-3-4-10(14)16-15-9)12-18-17-11-5-2-8(13)6-19(11)12;3-2(4,5)1(6)7/h2-7H,1H3,(H2,14,16);(H,6,7)
InChIKeyAQQULUDNEFKZBP-UHFFFAOYSA-N
MW433.19 g/mol
LogP2.65
Rot. Bonds2

About 6-[1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid

6-[1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 66634251) has the molecular formula C14H12BrF3N6O2 and a molecular weight of 433.19 g/mol. Its IUPAC name is 6-[1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID66634251
Molecular FormulaC14H12BrF3N6O2
Molecular Weight433.19 g/mol
Exact Mass432.02
IUPAC Name6-[1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid
SMILESCC(c1ccc(N)nn1)c1nnc2ccc(Br)cn12.O=C(O)C(F)(F)F
InChIInChI=1S/C12H11BrN6.C2HF3O2/c1-7(9-3-4-10(14)16-15-9)12-18-17-11-5-2-8(13)6-19(11)12;3-2(4,5)1(6)7/h2-7H,1H3,(H2,14,16);(H,6,7)
InChIKeyAQQULUDNEFKZBP-UHFFFAOYSA-N
XLogP2.65
TPSA119.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.19
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid (CID 66634251) is 6-[1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid is CC(c1ccc(N)nn1)c1nnc2ccc(Br)cn12.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is AQQULUDNEFKZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN6.C2HF3O2/c1-7(9-3-4-10(14)16-15-9)12-18-17-11-5-2-8(13)6-19(11)12;3-2(4,5)1(6)7/h2-7H,1H3,(H2,14,16);(H,6,7).
What are the key properties of 6-[1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid?
6-[1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 433.19 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66634251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).