N-[2-(1,3-benzodioxol-5-yl)ethyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C17H16F3N5O2 — CID 133367782

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1c(NCCc2ccc3c(c2)OCO3)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C17H16F3N5O2/c1-9-10(2)15-22-23-16(17(18,19)20)25(15)24-14(9)21-6-5-11-3-4-12-13(7-11)27-8-26-12/h3-4,7H,5-6,8H2,1-2H3,(H,21,24)
InChIKeyIATSJXABFXHVPC-UHFFFAOYSA-N
MW379.34 g/mol
LogP3.14
Rot. Bonds4

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[2-(1,3-benzodioxol-5-yl)ethyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133367782) has the molecular formula C17H16F3N5O2 and a molecular weight of 379.34 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133367782
Molecular FormulaC17H16F3N5O2
Molecular Weight379.34 g/mol
Exact Mass379.13
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1c(NCCc2ccc3c(c2)OCO3)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C17H16F3N5O2/c1-9-10(2)15-22-23-16(17(18,19)20)25(15)24-14(9)21-6-5-11-3-4-12-13(7-11)27-8-26-12/h3-4,7H,5-6,8H2,1-2H3,(H,21,24)
InChIKeyIATSJXABFXHVPC-UHFFFAOYSA-N
XLogP3.14
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 16581971
N-[(4-fluoro-3-methylphenyl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133367838
4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoic acid
CID 122058687
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133473812
N-[2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]-2,2-dimethylpropanamide
CID 133388279
1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-diamine
CID 115136120
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methylpyrimidin-4-amine;hydrochloride
CID 74220633
N-carbamoyl-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanamide
CID 133430002
2-(1,3-benzodioxol-5-yl)-N-(trifluoromethyl)ethanamine
CID 167488935
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133428510
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008585
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-ethylpyrimidin-4-amine;hydrochloride
CID 162332013

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 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) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-7,8-dimethyl-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]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Cc1c(NCCc2ccc3c(c2)OCO3)nn2c(C(F)(F)F)nnc2c1C.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is IATSJXABFXHVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O2/c1-9-10(2)15-22-23-16(17(18,19)20)25(15)24-14(9)21-6-5-11-3-4-12-13(7-11)27-8-26-12/h3-4,7H,5-6,8H2,1-2H3,(H,21,24).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 379.34 g/mol, XLogP of 3.14, 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]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133367782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).