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

C12H12F2N6S — CID 133412885

IUPAC3-(difluoromethyl)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCN(CCc1nccs1)c1ccc2nnc(C(F)F)n2n1
InChIInChI=1S/C12H12F2N6S/c1-19(6-4-10-15-5-7-21-10)9-3-2-8-16-17-12(11(13)14)20(8)18-9/h2-3,5,7,11H,4,6H2,1H3
InChIKeyIOIYQAISRVUGCL-UHFFFAOYSA-N
MW310.33 g/mol
LogP2.20
Rot. Bonds5

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

3-(difluoromethyl)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133412885) has the molecular formula C12H12F2N6S and a molecular weight of 310.33 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(difluoromethyl)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133412885
Molecular FormulaC12H12F2N6S
Molecular Weight310.33 g/mol
Exact Mass310.08
IUPAC Name3-(difluoromethyl)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCN(CCc1nccs1)c1ccc2nnc(C(F)F)n2n1
InChIInChI=1S/C12H12F2N6S/c1-19(6-4-10-15-5-7-21-10)9-3-2-8-16-17-12(11(13)14)20(8)18-9/h2-3,5,7,11H,4,6H2,1H3
InChIKeyIOIYQAISRVUGCL-UHFFFAOYSA-N
XLogP2.20
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-(difluoromethyl)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133412885) is 3-(difluoromethyl)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-(difluoromethyl)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-(difluoromethyl)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CN(CCc1nccs1)c1ccc2nnc(C(F)F)n2n1.
What is the InChIKey of 3-(difluoromethyl)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is IOIYQAISRVUGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N6S/c1-19(6-4-10-15-5-7-21-10)9-3-2-8-16-17-12(11(13)14)20(8)18-9/h2-3,5,7,11H,4,6H2,1H3.
What are the key properties of 3-(difluoromethyl)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-(difluoromethyl)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 310.33 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133412885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).