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

C17H18F3N5 — CID 133324409

IUPACN-[1-(4-methylphenyl)butan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCCC(Cc1ccc(C)cc1)Nc1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C17H18F3N5/c1-3-13(10-12-6-4-11(2)5-7-12)21-14-8-9-15-22-23-16(17(18,19)20)25(15)24-14/h4-9,13H,3,10H2,1-2H3,(H,21,24)
InChIKeyZVKDIKZTASHOHI-UHFFFAOYSA-N
MW349.36 g/mol
LogP3.88
Rot. Bonds5

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

N-[1-(4-methylphenyl)butan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133324409) has the molecular formula C17H18F3N5 and a molecular weight of 349.36 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)butan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)butan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133324409
Molecular FormulaC17H18F3N5
Molecular Weight349.36 g/mol
Exact Mass349.15
IUPAC NameN-[1-(4-methylphenyl)butan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCCC(Cc1ccc(C)cc1)Nc1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C17H18F3N5/c1-3-13(10-12-6-4-11(2)5-7-12)21-14-8-9-15-22-23-16(17(18,19)20)25(15)24-14/h4-9,13H,3,10H2,1-2H3,(H,21,24)
InChIKeyZVKDIKZTASHOHI-UHFFFAOYSA-N
XLogP3.88
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-(4-methylphenyl)butan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine with MolForge

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Related Compounds

(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
N-(1-ethylsulfanylpropan-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 103705215
ethyl 3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate
CID 133363383
N-pent-4-yn-2-yl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 103705063
N,2-dimethyl-N'-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]propane-1,3-diamine
CID 106950639
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
N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 106950542
N-[(4-fluoro-3-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 24587903
2-ethyl-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine
CID 106950640

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)butan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[1-(4-methylphenyl)butan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133324409) is N-[1-(4-methylphenyl)butan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[1-(4-methylphenyl)butan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[1-(4-methylphenyl)butan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CCC(Cc1ccc(C)cc1)Nc1ccc2nnc(C(F)(F)F)n2n1.
What is the InChIKey of N-[1-(4-methylphenyl)butan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is ZVKDIKZTASHOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5/c1-3-13(10-12-6-4-11(2)5-7-12)21-14-8-9-15-22-23-16(17(18,19)20)25(15)24-14/h4-9,13H,3,10H2,1-2H3,(H,21,24).
What are the key properties of N-[1-(4-methylphenyl)butan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[1-(4-methylphenyl)butan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 349.36 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)butan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133324409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).