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

C18H18F3N5O — CID 133413517

IUPACN-[2-(oxolan-3-yl)-1-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFC(F)(F)c1nnc2ccc(NC(CC3CCOC3)c3ccccc3)nn12
InChIInChI=1S/C18H18F3N5O/c19-18(20,21)17-24-23-16-7-6-15(25-26(16)17)22-14(10-12-8-9-27-11-12)13-4-2-1-3-5-13/h1-7,12,14H,8-11H2,(H,22,25)
InChIKeyOZJYBLKQLWBAOI-UHFFFAOYSA-N
MW377.37 g/mol
LogP3.72
Rot. Bonds5

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

N-[2-(oxolan-3-yl)-1-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133413517) has the molecular formula C18H18F3N5O and a molecular weight of 377.37 g/mol. Its IUPAC name is N-[2-(oxolan-3-yl)-1-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[2-(oxolan-3-yl)-1-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133413517
Molecular FormulaC18H18F3N5O
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC NameN-[2-(oxolan-3-yl)-1-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFC(F)(F)c1nnc2ccc(NC(CC3CCOC3)c3ccccc3)nn12
InChIInChI=1S/C18H18F3N5O/c19-18(20,21)17-24-23-16-7-6-15(25-26(16)17)22-14(10-12-8-9-27-11-12)13-4-2-1-3-5-13/h1-7,12,14H,8-11H2,(H,22,25)
InChIKeyOZJYBLKQLWBAOI-UHFFFAOYSA-N
XLogP3.72
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(oxolan-3-yl)-1-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[2-(oxolan-3-yl)-1-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133413517) is N-[2-(oxolan-3-yl)-1-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[2-(oxolan-3-yl)-1-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[2-(oxolan-3-yl)-1-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is FC(F)(F)c1nnc2ccc(NC(CC3CCOC3)c3ccccc3)nn12.
What is the InChIKey of N-[2-(oxolan-3-yl)-1-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is OZJYBLKQLWBAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O/c19-18(20,21)17-24-23-16-7-6-15(25-26(16)17)22-14(10-12-8-9-27-11-12)13-4-2-1-3-5-13/h1-7,12,14H,8-11H2,(H,22,25).
What are the key properties of N-[2-(oxolan-3-yl)-1-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[2-(oxolan-3-yl)-1-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 377.37 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(oxolan-3-yl)-1-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133413517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).