3-thiophen-3-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C18H14F3N5S — CID 133488409

IUPAC3-thiophen-3-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(Nc1ccc2nnc(-c3ccsc3)n2n1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H14F3N5S/c1-11(12-3-2-4-14(9-12)18(19,20)21)22-15-5-6-16-23-24-17(26(16)25-15)13-7-8-27-10-13/h2-11H,1H3,(H,22,25)
InChIKeyUGIGCBVFOYFRDZ-UHFFFAOYSA-N
MW389.41 g/mol
LogP5.04
Rot. Bonds4

About 3-thiophen-3-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-thiophen-3-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133488409) has the molecular formula C18H14F3N5S and a molecular weight of 389.41 g/mol. Its IUPAC name is 3-thiophen-3-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-thiophen-3-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133488409
Molecular FormulaC18H14F3N5S
Molecular Weight389.41 g/mol
Exact Mass389.09
IUPAC Name3-thiophen-3-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(Nc1ccc2nnc(-c3ccsc3)n2n1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H14F3N5S/c1-11(12-3-2-4-14(9-12)18(19,20)21)22-15-5-6-16-23-24-17(26(16)25-15)13-7-8-27-10-13/h2-11H,1H3,(H,22,25)
InChIKeyUGIGCBVFOYFRDZ-UHFFFAOYSA-N
XLogP5.04
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.41
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-pentan-3-yl-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488071
3-thiophen-3-yl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133488152
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
N-(1-morpholin-4-ylpropan-2-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489798
N-[2-(4-fluorophenyl)ethyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488143
3-thiophen-3-yl-N-[3-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489106
N-[3-(methoxymethyl)phenyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489448
N-cyclobutyl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 10359460
N-(2-morpholin-4-ylpropyl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489519
N-[[4-(methoxymethyl)phenyl]methyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489560
3-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 2282479
N-(1-thiophen-3-ylethyl)-4-(trifluoromethyl)pyridin-2-amine
CID 66330449

Frequently Asked Questions

What is the IUPAC name of 3-thiophen-3-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-thiophen-3-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133488409) is 3-thiophen-3-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-thiophen-3-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-thiophen-3-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CC(Nc1ccc2nnc(-c3ccsc3)n2n1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-thiophen-3-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is UGIGCBVFOYFRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5S/c1-11(12-3-2-4-14(9-12)18(19,20)21)22-15-5-6-16-23-24-17(26(16)25-15)13-7-8-27-10-13/h2-11H,1H3,(H,22,25).
What are the key properties of 3-thiophen-3-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-thiophen-3-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 389.41 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-3-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133488409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).