6-[4-(1-benzothiophen-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C19H17F3N6S — CID 67341355

IUPAC6-[4-(1-benzothiophen-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1nnc2ccc(N3CCN(Cc4cc5ccccc5s4)CC3)nn12
InChIInChI=1S/C19H17F3N6S/c20-19(21,22)18-24-23-16-5-6-17(25-28(16)18)27-9-7-26(8-10-27)12-14-11-13-3-1-2-4-15(13)29-14/h1-6,11H,7-10,12H2
InChIKeyMQXVPHRJLZTIHX-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.68
Rot. Bonds3

About 6-[4-(1-benzothiophen-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-(1-benzothiophen-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 67341355) has the molecular formula C19H17F3N6S and a molecular weight of 418.45 g/mol. Its IUPAC name is 6-[4-(1-benzothiophen-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-(1-benzothiophen-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID67341355
Molecular FormulaC19H17F3N6S
Molecular Weight418.45 g/mol
Exact Mass418.12
IUPAC Name6-[4-(1-benzothiophen-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1nnc2ccc(N3CCN(Cc4cc5ccccc5s4)CC3)nn12
InChIInChI=1S/C19H17F3N6S/c20-19(21,22)18-24-23-16-5-6-17(25-28(16)18)27-9-7-26(8-10-27)12-14-11-13-3-1-2-4-15(13)29-14/h1-6,11H,7-10,12H2
InChIKeyMQXVPHRJLZTIHX-UHFFFAOYSA-N
XLogP3.68
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-benzothiophen-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-(1-benzothiophen-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 67341355) is 6-[4-(1-benzothiophen-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-(1-benzothiophen-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-(1-benzothiophen-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)(F)c1nnc2ccc(N3CCN(Cc4cc5ccccc5s4)CC3)nn12.
What is the InChIKey of 6-[4-(1-benzothiophen-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is MQXVPHRJLZTIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6S/c20-19(21,22)18-24-23-16-5-6-17(25-28(16)18)27-9-7-26(8-10-27)12-14-11-13-3-1-2-4-15(13)29-14/h1-6,11H,7-10,12H2.
What are the key properties of 6-[4-(1-benzothiophen-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-(1-benzothiophen-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 418.45 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-benzothiophen-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 67341355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).