6-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C14H12F3N5S — CID 94032440

IUPAC6-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1nnc2ccc(N3CCC[C@@H]3c3ccsc3)nn12
InChIInChI=1S/C14H12F3N5S/c15-14(16,17)13-19-18-11-3-4-12(20-22(11)13)21-6-1-2-10(21)9-5-7-23-8-9/h3-5,7-8,10H,1-2,6H2/t10-/m1/s1
InChIKeyCITRPOKKUSGDNO-SNVBAGLBSA-N
MW339.35 g/mol
LogP3.55
Rot. Bonds2

About 6-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 94032440) has the molecular formula C14H12F3N5S and a molecular weight of 339.35 g/mol. Its IUPAC name is 6-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID94032440
Molecular FormulaC14H12F3N5S
Molecular Weight339.35 g/mol
Exact Mass339.08
IUPAC Name6-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1nnc2ccc(N3CCC[C@@H]3c3ccsc3)nn12
InChIInChI=1S/C14H12F3N5S/c15-14(16,17)13-19-18-11-3-4-12(20-22(11)13)21-6-1-2-10(21)9-5-7-23-8-9/h3-5,7-8,10H,1-2,6H2/t10-/m1/s1
InChIKeyCITRPOKKUSGDNO-SNVBAGLBSA-N
XLogP3.55
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 94032440) is 6-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)(F)c1nnc2ccc(N3CCC[C@@H]3c3ccsc3)nn12.
What is the InChIKey of 6-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is CITRPOKKUSGDNO-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H12F3N5S/c15-14(16,17)13-19-18-11-3-4-12(20-22(11)13)21-6-1-2-10(21)9-5-7-23-8-9/h3-5,7-8,10H,1-2,6H2/t10-/m1/s1.
What are the key properties of 6-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 339.35 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 94032440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).