N-butyl-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C12H16F3N5 — CID 133367648

IUPACN-butyl-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCCCCNc1nn2c(C(F)(F)F)nnc2c(C)c1C
InChIInChI=1S/C12H16F3N5/c1-4-5-6-16-9-7(2)8(3)10-17-18-11(12(13,14)15)20(10)19-9/h4-6H2,1-3H3,(H,16,19)
InChIKeyZTGLCFWNBRKTSF-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.97
Rot. Bonds4

About N-butyl-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-butyl-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133367648) has the molecular formula C12H16F3N5 and a molecular weight of 287.29 g/mol. Its IUPAC name is N-butyl-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-butyl-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133367648
Molecular FormulaC12H16F3N5
Molecular Weight287.29 g/mol
Exact Mass287.14
IUPAC NameN-butyl-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCCCCNc1nn2c(C(F)(F)F)nnc2c(C)c1C
InChIInChI=1S/C12H16F3N5/c1-4-5-6-16-9-7(2)8(3)10-17-18-11(12(13,14)15)20(10)19-9/h4-6H2,1-3H3,(H,16,19)
InChIKeyZTGLCFWNBRKTSF-UHFFFAOYSA-N
XLogP2.97
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-butyl-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133367648) is N-butyl-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-butyl-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-butyl-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CCCCNc1nn2c(C(F)(F)F)nnc2c(C)c1C.
What is the InChIKey of N-butyl-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is ZTGLCFWNBRKTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5/c1-4-5-6-16-9-7(2)8(3)10-17-18-11(12(13,14)15)20(10)19-9/h4-6H2,1-3H3,(H,16,19).
What are the key properties of N-butyl-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-butyl-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 287.29 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133367648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).