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

C12H11F3N6S — CID 133413084

IUPACN-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCN(CCc1nccs1)c1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C12H11F3N6S/c1-20(6-4-10-16-5-7-22-10)9-3-2-8-17-18-11(12(13,14)15)21(8)19-9/h2-3,5,7H,4,6H2,1H3
InChIKeyATTALGWHGJNGPU-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.28
Rot. Bonds4

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

N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133413084) has the molecular formula C12H11F3N6S and a molecular weight of 328.32 g/mol. Its IUPAC name is N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133413084
Molecular FormulaC12H11F3N6S
Molecular Weight328.32 g/mol
Exact Mass328.07
IUPAC NameN-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCN(CCc1nccs1)c1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C12H11F3N6S/c1-20(6-4-10-16-5-7-22-10)9-3-2-8-17-18-11(12(13,14)15)21(8)19-9/h2-3,5,7H,4,6H2,1H3
InChIKeyATTALGWHGJNGPU-UHFFFAOYSA-N
XLogP2.28
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(6-Pyrimidin-2-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1,3-thiazole
CID 71578933
5-[6-[4-(Trifluoromethyl)pyrimidin-2-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole
CID 71579008
2-Methyl-5-[[3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-thiazole
CID 53568125
2-[2-Methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole
CID 2823397
2-Methyl-4-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-1,3-thiazole
CID 17492731
2-[4-(Tetrazolo[1,5-b]pyridazin-6-yl)piperazin-1-yl]-1,3-thiazole
CID 24590333
4-(1,3-Thiazol-2-yl)-1-[3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol
CID 59149813
6-[4-(1,3-Thiazol-4-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 67340793
6-[4-(1,3-Thiazol-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 67341534
2-[2-Butylsulfanyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole
CID 135300460
2-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)-5-(trifluoromethyl)-1,3-thiazole
CID 168873698
N-[(3R,4S)-4-fluoropyrrolidin-3-yl]-N-methyl-[1,3]thiazolo[4,5-c]pyridazin-6-amine
CID 176118333

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133413084) is N-methyl-N-[2-(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-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CN(CCc1nccs1)c1ccc2nnc(C(F)(F)F)n2n1.
What is the InChIKey of N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is ATTALGWHGJNGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N6S/c1-20(6-4-10-16-5-7-22-10)9-3-2-8-17-18-11(12(13,14)15)21(8)19-9/h2-3,5,7H,4,6H2,1H3.
What are the key properties of N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-methyl-N-[2-(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 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133413084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).