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

C12H11F3N6S — CID 47022869

IUPACN-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1csc(CCNc2ccc3nnc(C(F)(F)F)n3n2)n1
InChIInChI=1S/C12H11F3N6S/c1-7-6-22-10(17-7)4-5-16-8-2-3-9-18-19-11(12(13,14)15)21(9)20-8/h2-3,6H,4-5H2,1H3,(H,16,20)
InChIKeyZTVNXLKLAIJMHV-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.56
Rot. Bonds4

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

N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 47022869) has the molecular formula C12H11F3N6S and a molecular weight of 328.32 g/mol. Its IUPAC name is N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID47022869
Molecular FormulaC12H11F3N6S
Molecular Weight328.32 g/mol
Exact Mass328.07
IUPAC NameN-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1csc(CCNc2ccc3nnc(C(F)(F)F)n3n2)n1
InChIInChI=1S/C12H11F3N6S/c1-7-6-22-10(17-7)4-5-16-8-2-3-9-18-19-11(12(13,14)15)21(9)20-8/h2-3,6H,4-5H2,1H3,(H,16,20)
InChIKeyZTVNXLKLAIJMHV-UHFFFAOYSA-N
XLogP2.56
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 47022869) is N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Cc1csc(CCNc2ccc3nnc(C(F)(F)F)n3n2)n1.
What is the InChIKey of N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is ZTVNXLKLAIJMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N6S/c1-7-6-22-10(17-7)4-5-16-8-2-3-9-18-19-11(12(13,14)15)21(9)20-8/h2-3,6H,4-5H2,1H3,(H,16,20).
What are the key properties of N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 328.32 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 47022869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).