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

C12H9BrF3N5S — CID 26035572

IUPACN-[2-(5-bromothiophen-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFC(F)(F)c1nnc2ccc(NCCc3ccc(Br)s3)nn12
InChIInChI=1S/C12H9BrF3N5S/c13-8-2-1-7(22-8)5-6-17-9-3-4-10-18-19-11(12(14,15)16)21(10)20-9/h1-4H,5-6H2,(H,17,20)
InChIKeyOKOJBJICBRQUAE-UHFFFAOYSA-N
MW392.20 g/mol
LogP3.62
Rot. Bonds4

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

N-[2-(5-bromothiophen-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 26035572) has the molecular formula C12H9BrF3N5S and a molecular weight of 392.20 g/mol. Its IUPAC name is N-[2-(5-bromothiophen-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[2-(5-bromothiophen-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID26035572
Molecular FormulaC12H9BrF3N5S
Molecular Weight392.20 g/mol
Exact Mass390.97
IUPAC NameN-[2-(5-bromothiophen-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFC(F)(F)c1nnc2ccc(NCCc3ccc(Br)s3)nn12
InChIInChI=1S/C12H9BrF3N5S/c13-8-2-1-7(22-8)5-6-17-9-3-4-10-18-19-11(12(14,15)16)21(10)20-9/h1-4H,5-6H2,(H,17,20)
InChIKeyOKOJBJICBRQUAE-UHFFFAOYSA-N
XLogP3.62
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.20
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 26035572) is N-[2-(5-bromothiophen-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[2-(5-bromothiophen-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[2-(5-bromothiophen-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is FC(F)(F)c1nnc2ccc(NCCc3ccc(Br)s3)nn12.
What is the InChIKey of N-[2-(5-bromothiophen-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is OKOJBJICBRQUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3N5S/c13-8-2-1-7(22-8)5-6-17-9-3-4-10-18-19-11(12(14,15)16)21(10)20-9/h1-4H,5-6H2,(H,17,20).
What are the key properties of N-[2-(5-bromothiophen-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[2-(5-bromothiophen-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 392.20 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromothiophen-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 26035572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).