3-(difluoromethyl)-N-(2,2-dimethyl-1-phenylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C17H19F2N5 — CID 133429770

IUPAC3-(difluoromethyl)-N-(2,2-dimethyl-1-phenylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(C)(C)C(Nc1ccc2nnc(C(F)F)n2n1)c1ccccc1
InChIInChI=1S/C17H19F2N5/c1-17(2,3)14(11-7-5-4-6-8-11)20-12-9-10-13-21-22-16(15(18)19)24(13)23-12/h4-10,14-15H,1-3H3,(H,20,23)
InChIKeyPJGXPYRTJOTBQM-UHFFFAOYSA-N
MW331.37 g/mol
LogP4.26
Rot. Bonds4

About 3-(difluoromethyl)-N-(2,2-dimethyl-1-phenylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-(difluoromethyl)-N-(2,2-dimethyl-1-phenylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133429770) has the molecular formula C17H19F2N5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-(2,2-dimethyl-1-phenylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(difluoromethyl)-N-(2,2-dimethyl-1-phenylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133429770
Molecular FormulaC17H19F2N5
Molecular Weight331.37 g/mol
Exact Mass331.16
IUPAC Name3-(difluoromethyl)-N-(2,2-dimethyl-1-phenylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(C)(C)C(Nc1ccc2nnc(C(F)F)n2n1)c1ccccc1
InChIInChI=1S/C17H19F2N5/c1-17(2,3)14(11-7-5-4-6-8-11)20-12-9-10-13-21-22-16(15(18)19)24(13)23-12/h4-10,14-15H,1-3H3,(H,20,23)
InChIKeyPJGXPYRTJOTBQM-UHFFFAOYSA-N
XLogP4.26
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-(2,2-dimethyl-1-phenylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-(difluoromethyl)-N-(2,2-dimethyl-1-phenylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133429770) is 3-(difluoromethyl)-N-(2,2-dimethyl-1-phenylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-(difluoromethyl)-N-(2,2-dimethyl-1-phenylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-(difluoromethyl)-N-(2,2-dimethyl-1-phenylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CC(C)(C)C(Nc1ccc2nnc(C(F)F)n2n1)c1ccccc1.
What is the InChIKey of 3-(difluoromethyl)-N-(2,2-dimethyl-1-phenylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is PJGXPYRTJOTBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5/c1-17(2,3)14(11-7-5-4-6-8-11)20-12-9-10-13-21-22-16(15(18)19)24(13)23-12/h4-10,14-15H,1-3H3,(H,20,23).
What are the key properties of 3-(difluoromethyl)-N-(2,2-dimethyl-1-phenylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-(difluoromethyl)-N-(2,2-dimethyl-1-phenylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 331.37 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-(2,2-dimethyl-1-phenylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133429770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).