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

C13H6ClF2N5S2 — CID 1491388

IUPAC2-[[3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole
SMILESFC(F)(Cl)c1nnc2ccc(Sc3nc4ccccc4s3)nn12
InChIInChI=1S/C13H6ClF2N5S2/c14-13(15,16)11-19-18-9-5-6-10(20-21(9)11)23-12-17-7-3-1-2-4-8(7)22-12/h1-6H
InChIKeyMLFQEDOERZOCOT-UHFFFAOYSA-N
MW369.81 g/mol
LogP4.17
Rot. Bonds3

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

2-[[3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole (PubChem CID 1491388) has the molecular formula C13H6ClF2N5S2 and a molecular weight of 369.81 g/mol. Its IUPAC name is 2-[[3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole
PubChem CID1491388
Molecular FormulaC13H6ClF2N5S2
Molecular Weight369.81 g/mol
Exact Mass368.97
IUPAC Name2-[[3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole
SMILESFC(F)(Cl)c1nnc2ccc(Sc3nc4ccccc4s3)nn12
InChIInChI=1S/C13H6ClF2N5S2/c14-13(15,16)11-19-18-9-5-6-10(20-21(9)11)23-12-17-7-3-1-2-4-8(7)22-12/h1-6H
InChIKeyMLFQEDOERZOCOT-UHFFFAOYSA-N
XLogP4.17
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[[3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole (CID 1491388) is 2-[[3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole is FC(F)(Cl)c1nnc2ccc(Sc3nc4ccccc4s3)nn12.
What is the InChIKey of 2-[[3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole?
The InChIKey is MLFQEDOERZOCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF2N5S2/c14-13(15,16)11-19-18-9-5-6-10(20-21(9)11)23-12-17-7-3-1-2-4-8(7)22-12/h1-6H.
What are the key properties of 2-[[3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole?
2-[[3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole has a molecular weight of 369.81 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 1491388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).