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

C16H14F5N5 — CID 71853362

IUPACN-[1-(2,4-difluorophenyl)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCCCC(Nc1ccc2nnc(C(F)(F)F)n2n1)c1ccc(F)cc1F
InChIInChI=1S/C16H14F5N5/c1-2-3-12(10-5-4-9(17)8-11(10)18)22-13-6-7-14-23-24-15(16(19,20)21)26(14)25-13/h4-8,12H,2-3H2,1H3,(H,22,25)
InChIKeyZJCDBKRFLCMILT-UHFFFAOYSA-N
MW371.31 g/mol
LogP4.37
Rot. Bonds5

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

N-[1-(2,4-difluorophenyl)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 71853362) has the molecular formula C16H14F5N5 and a molecular weight of 371.31 g/mol. Its IUPAC name is N-[1-(2,4-difluorophenyl)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[1-(2,4-difluorophenyl)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID71853362
Molecular FormulaC16H14F5N5
Molecular Weight371.31 g/mol
Exact Mass371.12
IUPAC NameN-[1-(2,4-difluorophenyl)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCCCC(Nc1ccc2nnc(C(F)(F)F)n2n1)c1ccc(F)cc1F
InChIInChI=1S/C16H14F5N5/c1-2-3-12(10-5-4-9(17)8-11(10)18)22-13-6-7-14-23-24-15(16(19,20)21)26(14)25-13/h4-8,12H,2-3H2,1H3,(H,22,25)
InChIKeyZJCDBKRFLCMILT-UHFFFAOYSA-N
XLogP4.37
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.31
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-difluorophenyl)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[1-(2,4-difluorophenyl)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 71853362) is N-[1-(2,4-difluorophenyl)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[1-(2,4-difluorophenyl)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[1-(2,4-difluorophenyl)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CCCC(Nc1ccc2nnc(C(F)(F)F)n2n1)c1ccc(F)cc1F.
What is the InChIKey of N-[1-(2,4-difluorophenyl)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is ZJCDBKRFLCMILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F5N5/c1-2-3-12(10-5-4-9(17)8-11(10)18)22-13-6-7-14-23-24-15(16(19,20)21)26(14)25-13/h4-8,12H,2-3H2,1H3,(H,22,25).
What are the key properties of N-[1-(2,4-difluorophenyl)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[1-(2,4-difluorophenyl)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 371.31 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-difluorophenyl)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 71853362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).