3-(3-quinolin-6-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline

C20H14N6S — CID 89271555

IUPAC3-(3-quinolin-6-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline
SMILESNc1cccc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)c1
InChIInChI=1S/C20H14N6S/c21-15-5-1-3-13(11-15)18-8-9-19-23-24-20(26(19)25-18)27-16-6-7-17-14(12-16)4-2-10-22-17/h1-12H,21H2
InChIKeyRDIIMGBJIOHXQU-UHFFFAOYSA-N
MW370.44 g/mol
LogP4.07
Rot. Bonds3

About 3-(3-quinolin-6-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline

3-(3-quinolin-6-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline (PubChem CID 89271555) has the molecular formula C20H14N6S and a molecular weight of 370.44 g/mol. Its IUPAC name is 3-(3-quinolin-6-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline.

Molecular Properties

Compound Name3-(3-quinolin-6-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline
PubChem CID89271555
Molecular FormulaC20H14N6S
Molecular Weight370.44 g/mol
Exact Mass370.10
IUPAC Name3-(3-quinolin-6-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline
SMILESNc1cccc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)c1
InChIInChI=1S/C20H14N6S/c21-15-5-1-3-13(11-15)18-8-9-19-23-24-20(26(19)25-18)27-16-6-7-17-14(12-16)4-2-10-22-17/h1-12H,21H2
InChIKeyRDIIMGBJIOHXQU-UHFFFAOYSA-N
XLogP4.07
TPSA81.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-quinolin-6-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline?
The IUPAC name of 3-(3-quinolin-6-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline (CID 89271555) is 3-(3-quinolin-6-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline.
What is the SMILES notation for 3-(3-quinolin-6-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline?
The canonical SMILES for 3-(3-quinolin-6-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline is Nc1cccc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)c1.
What is the InChIKey of 3-(3-quinolin-6-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline?
The InChIKey is RDIIMGBJIOHXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6S/c21-15-5-1-3-13(11-15)18-8-9-19-23-24-20(26(19)25-18)27-16-6-7-17-14(12-16)4-2-10-22-17/h1-12H,21H2.
What are the key properties of 3-(3-quinolin-6-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline?
3-(3-quinolin-6-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline has a molecular weight of 370.44 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-quinolin-6-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline is sourced from PubChem (CID 89271555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).