6-[(2,5-dimethylphenyl)methylsulfanyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine

C19H17N5S — CID 7190549

IUPAC6-[(2,5-dimethylphenyl)methylsulfanyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccc(C)c(CSc2ccc3nnc(-c4ccccn4)n3n2)c1
InChIInChI=1S/C19H17N5S/c1-13-6-7-14(2)15(11-13)12-25-18-9-8-17-21-22-19(24(17)23-18)16-5-3-4-10-20-16/h3-11H,12H2,1-2H3
InChIKeySFNJGRAGQCSTLI-UHFFFAOYSA-N
MW347.45 g/mol
LogP4.10
Rot. Bonds4

About 6-[(2,5-dimethylphenyl)methylsulfanyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine

6-[(2,5-dimethylphenyl)methylsulfanyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 7190549) has the molecular formula C19H17N5S and a molecular weight of 347.45 g/mol. Its IUPAC name is 6-[(2,5-dimethylphenyl)methylsulfanyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[(2,5-dimethylphenyl)methylsulfanyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID7190549
Molecular FormulaC19H17N5S
Molecular Weight347.45 g/mol
Exact Mass347.12
IUPAC Name6-[(2,5-dimethylphenyl)methylsulfanyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccc(C)c(CSc2ccc3nnc(-c4ccccn4)n3n2)c1
InChIInChI=1S/C19H17N5S/c1-13-6-7-14(2)15(11-13)12-25-18-9-8-17-21-22-19(24(17)23-18)16-5-3-4-10-20-16/h3-11H,12H2,1-2H3
InChIKeySFNJGRAGQCSTLI-UHFFFAOYSA-N
XLogP4.10
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,5-dimethylphenyl)methylsulfanyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[(2,5-dimethylphenyl)methylsulfanyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine (CID 7190549) is 6-[(2,5-dimethylphenyl)methylsulfanyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[(2,5-dimethylphenyl)methylsulfanyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[(2,5-dimethylphenyl)methylsulfanyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine is Cc1ccc(C)c(CSc2ccc3nnc(-c4ccccn4)n3n2)c1.
What is the InChIKey of 6-[(2,5-dimethylphenyl)methylsulfanyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is SFNJGRAGQCSTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5S/c1-13-6-7-14(2)15(11-13)12-25-18-9-8-17-21-22-19(24(17)23-18)16-5-3-4-10-20-16/h3-11H,12H2,1-2H3.
What are the key properties of 6-[(2,5-dimethylphenyl)methylsulfanyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine?
6-[(2,5-dimethylphenyl)methylsulfanyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 347.45 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,5-dimethylphenyl)methylsulfanyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 7190549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).