N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C15H12F3N5O2 — CID 16581971

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFC(F)(F)c1nnc2ccc(NCCc3ccc4c(c3)OCO4)nn12
InChIInChI=1S/C15H12F3N5O2/c16-15(17,18)14-21-20-13-4-3-12(22-23(13)14)19-6-5-9-1-2-10-11(7-9)25-8-24-10/h1-4,7H,5-6,8H2,(H,19,22)
InChIKeyFWIROPJRQXVQAE-UHFFFAOYSA-N
MW351.29 g/mol
LogP2.53
Rot. Bonds4

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 16581971) has the molecular formula C15H12F3N5O2 and a molecular weight of 351.29 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID16581971
Molecular FormulaC15H12F3N5O2
Molecular Weight351.29 g/mol
Exact Mass351.09
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFC(F)(F)c1nnc2ccc(NCCc3ccc4c(c3)OCO4)nn12
InChIInChI=1S/C15H12F3N5O2/c16-15(17,18)14-21-20-13-4-3-12(22-23(13)14)19-6-5-9-1-2-10-11(7-9)25-8-24-10/h1-4,7H,5-6,8H2,(H,19,22)
InChIKeyFWIROPJRQXVQAE-UHFFFAOYSA-N
XLogP2.53
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 51300910
N-[2-(1,3-benzodioxol-5-yl)ethyl]tetrazolo[1,5-b]pyridazin-6-amine
CID 16582468
N-[2-(1,3-benzodioxol-5-yl)ethyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133367782
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 35869342
N-[3-(3-fluorophenyl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133295888
N-(2-pyridin-2-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 24587399
N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 106950542
N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 167965061
N-(2-tert-butylsulfanylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133275911
5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pentan-1-ol
CID 107302564
N-[2-(2-ethoxyphenyl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133289745
N-[2-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide
CID 43957952

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 16581971) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is FC(F)(F)c1nnc2ccc(NCCc3ccc4c(c3)OCO4)nn12.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is FWIROPJRQXVQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5O2/c16-15(17,18)14-21-20-13-4-3-12(22-23(13)14)19-6-5-9-1-2-10-11(7-9)25-8-24-10/h1-4,7H,5-6,8H2,(H,19,22).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 351.29 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 16581971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).