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

C12H11F3N6S — CID 75424588

IUPACN-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1cnc(C(C)Nc2ccc3nnc(C(F)(F)F)n3n2)s1
InChIInChI=1S/C12H11F3N6S/c1-6-5-16-10(22-6)7(2)17-8-3-4-9-18-19-11(12(13,14)15)21(9)20-8/h3-5,7H,1-2H3,(H,17,20)
InChIKeyAYGORAINCUVAPI-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.08
Rot. Bonds3

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

N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 75424588) has the molecular formula C12H11F3N6S and a molecular weight of 328.32 g/mol. Its IUPAC name is N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID75424588
Molecular FormulaC12H11F3N6S
Molecular Weight328.32 g/mol
Exact Mass328.07
IUPAC NameN-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1cnc(C(C)Nc2ccc3nnc(C(F)(F)F)n3n2)s1
InChIInChI=1S/C12H11F3N6S/c1-6-5-16-10(22-6)7(2)17-8-3-4-9-18-19-11(12(13,14)15)21(9)20-8/h3-5,7H,1-2H3,(H,17,20)
InChIKeyAYGORAINCUVAPI-UHFFFAOYSA-N
XLogP3.08
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 75424588) is N-[1-(5-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-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Cc1cnc(C(C)Nc2ccc3nnc(C(F)(F)F)n3n2)s1.
What is the InChIKey of N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is AYGORAINCUVAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N6S/c1-6-5-16-10(22-6)7(2)17-8-3-4-9-18-19-11(12(13,14)15)21(9)20-8/h3-5,7H,1-2H3,(H,17,20).
What are the key properties of N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[1-(5-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 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 75424588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).