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

C10H12F3N5 — CID 47135604

IUPACN-tert-butyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(C)(C)Nc1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C10H12F3N5/c1-9(2,3)14-6-4-5-7-15-16-8(10(11,12)13)18(7)17-6/h4-5H,1-3H3,(H,14,17)
InChIKeyIIQVSTSGHAHJOC-UHFFFAOYSA-N
MW259.24 g/mol
LogP2.35
Rot. Bonds1

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

N-tert-butyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 47135604) has the molecular formula C10H12F3N5 and a molecular weight of 259.24 g/mol. Its IUPAC name is N-tert-butyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-tert-butyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID47135604
Molecular FormulaC10H12F3N5
Molecular Weight259.24 g/mol
Exact Mass259.10
IUPAC NameN-tert-butyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(C)(C)Nc1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C10H12F3N5/c1-9(2,3)14-6-4-5-7-15-16-8(10(11,12)13)18(7)17-6/h4-5H,1-3H3,(H,14,17)
InChIKeyIIQVSTSGHAHJOC-UHFFFAOYSA-N
XLogP2.35
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-tert-butyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 47135604) is N-tert-butyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-tert-butyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-tert-butyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CC(C)(C)Nc1ccc2nnc(C(F)(F)F)n2n1.
What is the InChIKey of N-tert-butyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is IIQVSTSGHAHJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5/c1-9(2,3)14-6-4-5-7-15-16-8(10(11,12)13)18(7)17-6/h4-5H,1-3H3,(H,14,17).
What are the key properties of N-tert-butyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-tert-butyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 259.24 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 47135604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).