6-benzylsulfanyl-3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine

C17H13N5S — CID 7190716

IUPAC6-benzylsulfanyl-3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESc1ccc(CSc2ccc3nnc(-c4cccnc4)n3n2)cc1
InChIInChI=1S/C17H13N5S/c1-2-5-13(6-3-1)12-23-16-9-8-15-19-20-17(22(15)21-16)14-7-4-10-18-11-14/h1-11H,12H2
InChIKeyZQNRTWVYBXZDIU-UHFFFAOYSA-N
MW319.39 g/mol
LogP3.48
Rot. Bonds4

About 6-benzylsulfanyl-3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine

6-benzylsulfanyl-3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 7190716) has the molecular formula C17H13N5S and a molecular weight of 319.39 g/mol. Its IUPAC name is 6-benzylsulfanyl-3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-benzylsulfanyl-3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID7190716
Molecular FormulaC17H13N5S
Molecular Weight319.39 g/mol
Exact Mass319.09
IUPAC Name6-benzylsulfanyl-3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESc1ccc(CSc2ccc3nnc(-c4cccnc4)n3n2)cc1
InChIInChI=1S/C17H13N5S/c1-2-5-13(6-3-1)12-23-16-9-8-15-19-20-17(22(15)21-16)14-7-4-10-18-11-14/h1-11H,12H2
InChIKeyZQNRTWVYBXZDIU-UHFFFAOYSA-N
XLogP3.48
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-benzylsulfanyl-3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine (CID 7190716) is 6-benzylsulfanyl-3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-benzylsulfanyl-3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-benzylsulfanyl-3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine is c1ccc(CSc2ccc3nnc(-c4cccnc4)n3n2)cc1.
What is the InChIKey of 6-benzylsulfanyl-3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is ZQNRTWVYBXZDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5S/c1-2-5-13(6-3-1)12-23-16-9-8-15-19-20-17(22(15)21-16)14-7-4-10-18-11-14/h1-11H,12H2.
What are the key properties of 6-benzylsulfanyl-3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine?
6-benzylsulfanyl-3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 319.39 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 7190716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).