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

C11H9F3N6S — CID 47044496

IUPACN-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1nc(CNc2ccc3nnc(C(F)(F)F)n3n2)cs1
InChIInChI=1S/C11H9F3N6S/c1-6-16-7(5-21-6)4-15-8-2-3-9-17-18-10(11(12,13)14)20(9)19-8/h2-3,5H,4H2,1H3,(H,15,19)
InChIKeyNEUNXTZDPZWHHB-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.52
Rot. Bonds3

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

N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 47044496) has the molecular formula C11H9F3N6S and a molecular weight of 314.30 g/mol. Its IUPAC name is N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID47044496
Molecular FormulaC11H9F3N6S
Molecular Weight314.30 g/mol
Exact Mass314.06
IUPAC NameN-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1nc(CNc2ccc3nnc(C(F)(F)F)n3n2)cs1
InChIInChI=1S/C11H9F3N6S/c1-6-16-7(5-21-6)4-15-8-2-3-9-17-18-10(11(12,13)14)20(9)19-8/h2-3,5H,4H2,1H3,(H,15,19)
InChIKeyNEUNXTZDPZWHHB-UHFFFAOYSA-N
XLogP2.52
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 47044496) is N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Cc1nc(CNc2ccc3nnc(C(F)(F)F)n3n2)cs1.
What is the InChIKey of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is NEUNXTZDPZWHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N6S/c1-6-16-7(5-21-6)4-15-8-2-3-9-17-18-10(11(12,13)14)20(9)19-8/h2-3,5H,4H2,1H3,(H,15,19).
What are the key properties of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 314.30 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 47044496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).