N-(1,3-benzodioxol-5-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-amine

C18H11F3N6O2 — CID 10340923

IUPACN-(1,3-benzodioxol-5-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-amine
SMILESFC(F)(F)c1cccnc1-c1cnn2c(Nc3ccc4c(c3)OCO4)nnc2c1
InChIInChI=1S/C18H11F3N6O2/c19-18(20,21)12-2-1-5-22-16(12)10-6-15-25-26-17(27(15)23-8-10)24-11-3-4-13-14(7-11)29-9-28-13/h1-8H,9H2,(H,24,26)
InChIKeyAATZGGSKWMTESF-UHFFFAOYSA-N
MW400.32 g/mol
LogP3.68
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-amine

N-(1,3-benzodioxol-5-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-amine (PubChem CID 10340923) has the molecular formula C18H11F3N6O2 and a molecular weight of 400.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-amine
PubChem CID10340923
Molecular FormulaC18H11F3N6O2
Molecular Weight400.32 g/mol
Exact Mass400.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-amine
SMILESFC(F)(F)c1cccnc1-c1cnn2c(Nc3ccc4c(c3)OCO4)nnc2c1
InChIInChI=1S/C18H11F3N6O2/c19-18(20,21)12-2-1-5-22-16(12)10-6-15-25-26-17(27(15)23-8-10)24-11-3-4-13-14(7-11)29-9-28-13/h1-8H,9H2,(H,24,26)
InChIKeyAATZGGSKWMTESF-UHFFFAOYSA-N
XLogP3.68
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-amine (CID 10340923) is N-(1,3-benzodioxol-5-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-amine is FC(F)(F)c1cccnc1-c1cnn2c(Nc3ccc4c(c3)OCO4)nnc2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-amine?
The InChIKey is AATZGGSKWMTESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N6O2/c19-18(20,21)12-2-1-5-22-16(12)10-6-15-25-26-17(27(15)23-8-10)24-11-3-4-13-14(7-11)29-9-28-13/h1-8H,9H2,(H,24,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-amine?
N-(1,3-benzodioxol-5-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-amine has a molecular weight of 400.32 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-amine is sourced from PubChem (CID 10340923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).