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

C12H16F3N5S — CID 133275911

IUPACN-(2-tert-butylsulfanylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(C)(C)SCCNc1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C12H16F3N5S/c1-11(2,3)21-7-6-16-8-4-5-9-17-18-10(12(13,14)15)20(9)19-8/h4-5H,6-7H2,1-3H3,(H,16,19)
InChIKeyFIDRTDYEMOWWJH-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.09
Rot. Bonds4

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

N-(2-tert-butylsulfanylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133275911) has the molecular formula C12H16F3N5S and a molecular weight of 319.36 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133275911
Molecular FormulaC12H16F3N5S
Molecular Weight319.36 g/mol
Exact Mass319.11
IUPAC NameN-(2-tert-butylsulfanylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(C)(C)SCCNc1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C12H16F3N5S/c1-11(2,3)21-7-6-16-8-4-5-9-17-18-10(12(13,14)15)20(9)19-8/h4-5H,6-7H2,1-3H3,(H,16,19)
InChIKeyFIDRTDYEMOWWJH-UHFFFAOYSA-N
XLogP3.09
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

N',N'-diethyl-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethane-1,2-diamine
CID 35870058
N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 106950542
5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pentan-1-ol
CID 107302564
2-ethyl-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine
CID 106950640
N,2-dimethyl-N'-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]propane-1,3-diamine
CID 106950639
N-(2-pyridin-2-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 24587399
N-[(1-methylsulfanylcyclobutyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 107268757
1,1-difluoro-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propan-2-ol
CID 103731282
3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propane-1,2-diol
CID 103801573
3-(trifluoromethyl)-N-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 166227720
N-[2-(2-ethoxyphenyl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133289745
N-(4,4,4-trifluorobutan-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 104854594

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133275911) is N-(2-tert-butylsulfanylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CC(C)(C)SCCNc1ccc2nnc(C(F)(F)F)n2n1.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is FIDRTDYEMOWWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5S/c1-11(2,3)21-7-6-16-8-4-5-9-17-18-10(12(13,14)15)20(9)19-8/h4-5H,6-7H2,1-3H3,(H,16,19).
What are the key properties of N-(2-tert-butylsulfanylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-(2-tert-butylsulfanylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 319.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133275911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).