7,8-dimethyl-6-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C21H24F3N5O — CID 154863600

IUPAC7,8-dimethyl-6-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1c(N2CCC(OCCCc3ccccc3)C2)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C21H24F3N5O/c1-14-15(2)19(27-29-18(14)25-26-20(29)21(22,23)24)28-11-10-17(13-28)30-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-13H2,1-2H3
InChIKeyZHIJJJQUZASUCC-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.99
Rot. Bonds6

About 7,8-dimethyl-6-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

7,8-dimethyl-6-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 154863600) has the molecular formula C21H24F3N5O and a molecular weight of 419.45 g/mol. Its IUPAC name is 7,8-dimethyl-6-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name7,8-dimethyl-6-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID154863600
Molecular FormulaC21H24F3N5O
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC Name7,8-dimethyl-6-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1c(N2CCC(OCCCc3ccccc3)C2)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C21H24F3N5O/c1-14-15(2)19(27-29-18(14)25-26-20(29)21(22,23)24)28-11-10-17(13-28)30-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-13H2,1-2H3
InChIKeyZHIJJJQUZASUCC-UHFFFAOYSA-N
XLogP3.99
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 7,8-dimethyl-6-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 7,8-dimethyl-6-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 154863600) is 7,8-dimethyl-6-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 7,8-dimethyl-6-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 7,8-dimethyl-6-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is Cc1c(N2CCC(OCCCc3ccccc3)C2)nn2c(C(F)(F)F)nnc2c1C.
What is the InChIKey of 7,8-dimethyl-6-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is ZHIJJJQUZASUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O/c1-14-15(2)19(27-29-18(14)25-26-20(29)21(22,23)24)28-11-10-17(13-28)30-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-13H2,1-2H3.
What are the key properties of 7,8-dimethyl-6-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
7,8-dimethyl-6-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 419.45 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-6-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 154863600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).