[(6-chloro-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)amino] 2,2,2-trifluoroacetate

C8H5ClF3N5O2 — CID 87209919

IUPAC[(6-chloro-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)amino] 2,2,2-trifluoroacetate
SMILESCc1cc(Cl)nn2c(NOC(=O)C(F)(F)F)nnc12
InChIInChI=1S/C8H5ClF3N5O2/c1-3-2-4(9)15-17-5(3)13-14-7(17)16-19-6(18)8(10,11)12/h2H,1H3,(H,14,16)
InChIKeyRPQWGNXENFNKDB-UHFFFAOYSA-N
MW295.61 g/mol
LogP1.52
Rot. Bonds2

About [(6-chloro-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)amino] 2,2,2-trifluoroacetate

[(6-chloro-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)amino] 2,2,2-trifluoroacetate (PubChem CID 87209919) has the molecular formula C8H5ClF3N5O2 and a molecular weight of 295.61 g/mol. Its IUPAC name is [(6-chloro-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(6-chloro-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)amino] 2,2,2-trifluoroacetate
PubChem CID87209919
Molecular FormulaC8H5ClF3N5O2
Molecular Weight295.61 g/mol
Exact Mass295.01
IUPAC Name[(6-chloro-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)amino] 2,2,2-trifluoroacetate
SMILESCc1cc(Cl)nn2c(NOC(=O)C(F)(F)F)nnc12
InChIInChI=1S/C8H5ClF3N5O2/c1-3-2-4(9)15-17-5(3)13-14-7(17)16-19-6(18)8(10,11)12/h2H,1H3,(H,14,16)
InChIKeyRPQWGNXENFNKDB-UHFFFAOYSA-N
XLogP1.52
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.61
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6-chloro-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)amino] 2,2,2-trifluoroacetate?
The IUPAC name of [(6-chloro-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)amino] 2,2,2-trifluoroacetate (CID 87209919) is [(6-chloro-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(6-chloro-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [(6-chloro-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)amino] 2,2,2-trifluoroacetate is Cc1cc(Cl)nn2c(NOC(=O)C(F)(F)F)nnc12.
What is the InChIKey of [(6-chloro-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)amino] 2,2,2-trifluoroacetate?
The InChIKey is RPQWGNXENFNKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3N5O2/c1-3-2-4(9)15-17-5(3)13-14-7(17)16-19-6(18)8(10,11)12/h2H,1H3,(H,14,16).
What are the key properties of [(6-chloro-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)amino] 2,2,2-trifluoroacetate?
[(6-chloro-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)amino] 2,2,2-trifluoroacetate has a molecular weight of 295.61 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-chloro-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87209919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).