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

C11H9F3N6S — CID 49432078

IUPACN-[2-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFC(F)(F)c1nnc2ccc(NCCc3nccs3)nn12
InChIInChI=1S/C11H9F3N6S/c12-11(13,14)10-18-17-8-2-1-7(19-20(8)10)15-4-3-9-16-5-6-21-9/h1-2,5-6H,3-4H2,(H,15,19)
InChIKeyULOMZONFUMRWTJ-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.25
Rot. Bonds4

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

N-[2-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 49432078) has the molecular formula C11H9F3N6S and a molecular weight of 314.30 g/mol. Its IUPAC name is N-[2-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[2-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID49432078
Molecular FormulaC11H9F3N6S
Molecular Weight314.30 g/mol
Exact Mass314.06
IUPAC NameN-[2-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFC(F)(F)c1nnc2ccc(NCCc3nccs3)nn12
InChIInChI=1S/C11H9F3N6S/c12-11(13,14)10-18-17-8-2-1-7(19-20(8)10)15-4-3-9-16-5-6-21-9/h1-2,5-6H,3-4H2,(H,15,19)
InChIKeyULOMZONFUMRWTJ-UHFFFAOYSA-N
XLogP2.25
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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-[2-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 49432078) is 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-[2-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[2-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is FC(F)(F)c1nnc2ccc(NCCc3nccs3)nn12.
What is the InChIKey of N-[2-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is ULOMZONFUMRWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N6S/c12-11(13,14)10-18-17-8-2-1-7(19-20(8)10)15-4-3-9-16-5-6-21-9/h1-2,5-6H,3-4H2,(H,15,19).
What are the key properties of N-[2-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
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 314.30 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 49432078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).