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

C18H15N5S — CID 7190550

IUPAC6-[(4-methylphenyl)methylsulfanyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccc(CSc2ccc3nnc(-c4ccccn4)n3n2)cc1
InChIInChI=1S/C18H15N5S/c1-13-5-7-14(8-6-13)12-24-17-10-9-16-20-21-18(23(16)22-17)15-4-2-3-11-19-15/h2-11H,12H2,1H3
InChIKeyLNRPEIYGTCHDEE-UHFFFAOYSA-N
MW333.42 g/mol
LogP3.79
Rot. Bonds4

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

6-[(4-methylphenyl)methylsulfanyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 7190550) has the molecular formula C18H15N5S and a molecular weight of 333.42 g/mol. Its IUPAC name is 6-[(4-methylphenyl)methylsulfanyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[(4-methylphenyl)methylsulfanyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID7190550
Molecular FormulaC18H15N5S
Molecular Weight333.42 g/mol
Exact Mass333.10
IUPAC Name6-[(4-methylphenyl)methylsulfanyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccc(CSc2ccc3nnc(-c4ccccn4)n3n2)cc1
InChIInChI=1S/C18H15N5S/c1-13-5-7-14(8-6-13)12-24-17-10-9-16-20-21-18(23(16)22-17)15-4-2-3-11-19-15/h2-11H,12H2,1H3
InChIKeyLNRPEIYGTCHDEE-UHFFFAOYSA-N
XLogP3.79
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylphenyl)methylsulfanyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[(4-methylphenyl)methylsulfanyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine (CID 7190550) is 6-[(4-methylphenyl)methylsulfanyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[(4-methylphenyl)methylsulfanyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[(4-methylphenyl)methylsulfanyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine is Cc1ccc(CSc2ccc3nnc(-c4ccccn4)n3n2)cc1.
What is the InChIKey of 6-[(4-methylphenyl)methylsulfanyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is LNRPEIYGTCHDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5S/c1-13-5-7-14(8-6-13)12-24-17-10-9-16-20-21-18(23(16)22-17)15-4-2-3-11-19-15/h2-11H,12H2,1H3.
What are the key properties of 6-[(4-methylphenyl)methylsulfanyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine?
6-[(4-methylphenyl)methylsulfanyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 333.42 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methylphenyl)methylsulfanyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 7190550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).