6-[(3-methylphenyl)methylsulfanyl]-3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazine

C17H14N4S2 — CID 7190401

IUPAC6-[(3-methylphenyl)methylsulfanyl]-3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1cccc(CSc2ccc3nnc(-c4cccs4)n3n2)c1
InChIInChI=1S/C17H14N4S2/c1-12-4-2-5-13(10-12)11-23-16-8-7-15-18-19-17(21(15)20-16)14-6-3-9-22-14/h2-10H,11H2,1H3
InChIKeyQLVOALARBUEHRN-UHFFFAOYSA-N
MW338.46 g/mol
LogP4.45
Rot. Bonds4

About 6-[(3-methylphenyl)methylsulfanyl]-3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazine

6-[(3-methylphenyl)methylsulfanyl]-3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 7190401) has the molecular formula C17H14N4S2 and a molecular weight of 338.46 g/mol. Its IUPAC name is 6-[(3-methylphenyl)methylsulfanyl]-3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[(3-methylphenyl)methylsulfanyl]-3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID7190401
Molecular FormulaC17H14N4S2
Molecular Weight338.46 g/mol
Exact Mass338.07
IUPAC Name6-[(3-methylphenyl)methylsulfanyl]-3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1cccc(CSc2ccc3nnc(-c4cccs4)n3n2)c1
InChIInChI=1S/C17H14N4S2/c1-12-4-2-5-13(10-12)11-23-16-8-7-15-18-19-17(21(15)20-16)14-6-3-9-22-14/h2-10H,11H2,1H3
InChIKeyQLVOALARBUEHRN-UHFFFAOYSA-N
XLogP4.45
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-methylphenyl)methylsulfanyl]-3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[(3-methylphenyl)methylsulfanyl]-3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazine (CID 7190401) is 6-[(3-methylphenyl)methylsulfanyl]-3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[(3-methylphenyl)methylsulfanyl]-3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[(3-methylphenyl)methylsulfanyl]-3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazine is Cc1cccc(CSc2ccc3nnc(-c4cccs4)n3n2)c1.
What is the InChIKey of 6-[(3-methylphenyl)methylsulfanyl]-3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is QLVOALARBUEHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4S2/c1-12-4-2-5-13(10-12)11-23-16-8-7-15-18-19-17(21(15)20-16)14-6-3-9-22-14/h2-10H,11H2,1H3.
What are the key properties of 6-[(3-methylphenyl)methylsulfanyl]-3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazine?
6-[(3-methylphenyl)methylsulfanyl]-3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 338.46 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methylphenyl)methylsulfanyl]-3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 7190401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).