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

C16H14F5N5 — CID 96541120

IUPACN-[(1R)-1-(2,4-difluorophenyl)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCCC[C@@H](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)/t12-/m1/s1
InChIKeyZJCDBKRFLCMILT-GFCCVEGCSA-N
MW371.31 g/mol
LogP4.37
Rot. Bonds5

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

N-[(1R)-1-(2,4-difluorophenyl)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 96541120) has the molecular formula C16H14F5N5 and a molecular weight of 371.31 g/mol. Its IUPAC name is N-[(1R)-1-(2,4-difluorophenyl)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[(1R)-1-(2,4-difluorophenyl)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID96541120
Molecular FormulaC16H14F5N5
Molecular Weight371.31 g/mol
Exact Mass371.12
IUPAC NameN-[(1R)-1-(2,4-difluorophenyl)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCCC[C@@H](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)/t12-/m1/s1
InChIKeyZJCDBKRFLCMILT-GFCCVEGCSA-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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Related Compounds

N-[1-(2,4-difluorophenyl)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 71853362
(2S)-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butan-1-ol
CID 133434767
2-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hexane-1,2-diamine
CID 106950636
N-(4,4,4-trifluorobutan-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 104854594
3-(trifluoromethyl)-N-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 172574458
N-(1-ethylsulfanylpropan-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 103705215
N-(1-phenylpent-4-enyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133394890
N-[(1R)-1-(3-chloro-5-methylphenyl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 174341137
2-ethyl-2-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine
CID 106950611
4-fluoro-N-[4-[1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]phenyl]benzamide
CID 60521206
N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 106950542
N-cyclopropyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 29131460

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,4-difluorophenyl)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[(1R)-1-(2,4-difluorophenyl)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 96541120) is N-[(1R)-1-(2,4-difluorophenyl)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[(1R)-1-(2,4-difluorophenyl)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[(1R)-1-(2,4-difluorophenyl)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CCC[C@@H](Nc1ccc2nnc(C(F)(F)F)n2n1)c1ccc(F)cc1F.
What is the InChIKey of N-[(1R)-1-(2,4-difluorophenyl)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is ZJCDBKRFLCMILT-GFCCVEGCSA-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)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(2,4-difluorophenyl)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[(1R)-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-[(1R)-1-(2,4-difluorophenyl)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 96541120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).