N-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N'-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine

C17H14F3N7S — CID 133490027

IUPACN-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N'-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
SMILESFC(F)(F)c1cccnc1NCCNc1ccc2nnc(-c3ccsc3)n2n1
InChIInChI=1S/C17H14F3N7S/c18-17(19,20)12-2-1-6-22-15(12)23-8-7-21-13-3-4-14-24-25-16(27(14)26-13)11-5-9-28-10-11/h1-6,9-10H,7-8H2,(H,21,26)(H,22,23)
InChIKeyGCOKEYCWLBUGEP-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.79
Rot. Bonds6

About N-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N'-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine

N-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N'-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine (PubChem CID 133490027) has the molecular formula C17H14F3N7S and a molecular weight of 405.41 g/mol. Its IUPAC name is N-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N'-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N'-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
PubChem CID133490027
Molecular FormulaC17H14F3N7S
Molecular Weight405.41 g/mol
Exact Mass405.10
IUPAC NameN-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N'-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
SMILESFC(F)(F)c1cccnc1NCCNc1ccc2nnc(-c3ccsc3)n2n1
InChIInChI=1S/C17H14F3N7S/c18-17(19,20)12-2-1-6-22-15(12)23-8-7-21-13-3-4-14-24-25-16(27(14)26-13)11-5-9-28-10-11/h1-6,9-10H,7-8H2,(H,21,26)(H,22,23)
InChIKeyGCOKEYCWLBUGEP-UHFFFAOYSA-N
XLogP3.79
TPSA80.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488143
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489216
3-thiophen-3-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488409
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489634
N-[[4-(methoxymethyl)phenyl]methyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489560
N-pentan-3-yl-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488071
3-thiophen-3-yl-N-[3-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489106
N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488984
4-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyridine-2-carboxamide
CID 133313933
N-(2-pyridin-4-ylethyl)-3-(trifluoromethyl)pyridin-2-amine
CID 54943560
N-(2-morpholin-4-ylpropyl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489519
3-amino-5-[3-[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1H-pyrazole-4-carbonitrile
CID 133488575

Frequently Asked Questions

What is the IUPAC name of N-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N'-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine?
The IUPAC name of N-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N'-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine (CID 133490027) is N-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N'-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine.
What is the SMILES notation for N-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N'-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine?
The canonical SMILES for N-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N'-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine is FC(F)(F)c1cccnc1NCCNc1ccc2nnc(-c3ccsc3)n2n1.
What is the InChIKey of N-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N'-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine?
The InChIKey is GCOKEYCWLBUGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N7S/c18-17(19,20)12-2-1-6-22-15(12)23-8-7-21-13-3-4-14-24-25-16(27(14)26-13)11-5-9-28-10-11/h1-6,9-10H,7-8H2,(H,21,26)(H,22,23).
What are the key properties of N-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N'-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine?
N-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N'-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine has a molecular weight of 405.41 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N'-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine is sourced from PubChem (CID 133490027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).