5-chloro-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole

C13H5ClF3N5S2 — CID 24605126

IUPAC5-chloro-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole
SMILESFC(F)(F)c1nnc2ccc(Sc3nc4cc(Cl)ccc4s3)nn12
InChIInChI=1S/C13H5ClF3N5S2/c14-6-1-2-8-7(5-6)18-12(23-8)24-10-4-3-9-19-20-11(13(15,16)17)22(9)21-10/h1-5H
InChIKeyYPDQMDAQSWPGSJ-UHFFFAOYSA-N
MW387.80 g/mol
LogP4.56
Rot. Bonds2

About 5-chloro-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole

5-chloro-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole (PubChem CID 24605126) has the molecular formula C13H5ClF3N5S2 and a molecular weight of 387.80 g/mol. Its IUPAC name is 5-chloro-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-chloro-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole
PubChem CID24605126
Molecular FormulaC13H5ClF3N5S2
Molecular Weight387.80 g/mol
Exact Mass386.96
IUPAC Name5-chloro-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole
SMILESFC(F)(F)c1nnc2ccc(Sc3nc4cc(Cl)ccc4s3)nn12
InChIInChI=1S/C13H5ClF3N5S2/c14-6-1-2-8-7(5-6)18-12(23-8)24-10-4-3-9-19-20-11(13(15,16)17)22(9)21-10/h1-5H
InChIKeyYPDQMDAQSWPGSJ-UHFFFAOYSA-N
XLogP4.56
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.80
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole?
The IUPAC name of 5-chloro-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole (CID 24605126) is 5-chloro-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 5-chloro-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole?
The canonical SMILES for 5-chloro-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole is FC(F)(F)c1nnc2ccc(Sc3nc4cc(Cl)ccc4s3)nn12.
What is the InChIKey of 5-chloro-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole?
The InChIKey is YPDQMDAQSWPGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5ClF3N5S2/c14-6-1-2-8-7(5-6)18-12(23-8)24-10-4-3-9-19-20-11(13(15,16)17)22(9)21-10/h1-5H.
What are the key properties of 5-chloro-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole?
5-chloro-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole has a molecular weight of 387.80 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 24605126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).