N-[phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C18H16F3N7O — CID 133367053

IUPACN-[phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCCCc1nc(C(Nc2ccc3nnc(C(F)(F)F)n3n2)c2ccccc2)no1
InChIInChI=1S/C18H16F3N7O/c1-2-6-14-23-16(27-29-14)15(11-7-4-3-5-8-11)22-12-9-10-13-24-25-17(18(19,20)21)28(13)26-12/h3-5,7-10,15H,2,6H2,1H3,(H,22,26)
InChIKeyVZYQTBQBFOYLBA-UHFFFAOYSA-N
MW403.37 g/mol
LogP3.68
Rot. Bonds6

About N-[phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133367053) has the molecular formula C18H16F3N7O and a molecular weight of 403.37 g/mol. Its IUPAC name is N-[phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133367053
Molecular FormulaC18H16F3N7O
Molecular Weight403.37 g/mol
Exact Mass403.14
IUPAC NameN-[phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCCCc1nc(C(Nc2ccc3nnc(C(F)(F)F)n3n2)c2ccccc2)no1
InChIInChI=1S/C18H16F3N7O/c1-2-6-14-23-16(27-29-14)15(11-7-4-3-5-8-11)22-12-9-10-13-24-25-17(18(19,20)21)28(13)26-12/h3-5,7-10,15H,2,6H2,1H3,(H,22,26)
InChIKeyVZYQTBQBFOYLBA-UHFFFAOYSA-N
XLogP3.68
TPSA94.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133367053) is N-[phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CCCc1nc(C(Nc2ccc3nnc(C(F)(F)F)n3n2)c2ccccc2)no1.
What is the InChIKey of N-[phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is VZYQTBQBFOYLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N7O/c1-2-6-14-23-16(27-29-14)15(11-7-4-3-5-8-11)22-12-9-10-13-24-25-17(18(19,20)21)28(13)26-12/h3-5,7-10,15H,2,6H2,1H3,(H,22,26).
What are the key properties of N-[phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 403.37 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133367053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).