6-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C14H11F3N4OS — CID 168898979

IUPAC6-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc(CSc2ccc3nnc(C(F)(F)F)n3n2)cc1
InChIInChI=1S/C14H11F3N4OS/c1-22-10-4-2-9(3-5-10)8-23-12-7-6-11-18-19-13(14(15,16)17)21(11)20-12/h2-7H,8H2,1H3
InChIKeyDSXOSHIFPJJUTN-UHFFFAOYSA-N
MW340.33 g/mol
LogP3.44
Rot. Bonds4

About 6-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 168898979) has the molecular formula C14H11F3N4OS and a molecular weight of 340.33 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID168898979
Molecular FormulaC14H11F3N4OS
Molecular Weight340.33 g/mol
Exact Mass340.06
IUPAC Name6-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc(CSc2ccc3nnc(C(F)(F)F)n3n2)cc1
InChIInChI=1S/C14H11F3N4OS/c1-22-10-4-2-9(3-5-10)8-23-12-7-6-11-18-19-13(14(15,16)17)21(11)20-12/h2-7H,8H2,1H3
InChIKeyDSXOSHIFPJJUTN-UHFFFAOYSA-N
XLogP3.44
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 168898979) is 6-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is COc1ccc(CSc2ccc3nnc(C(F)(F)F)n3n2)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is DSXOSHIFPJJUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4OS/c1-22-10-4-2-9(3-5-10)8-23-12-7-6-11-18-19-13(14(15,16)17)21(11)20-12/h2-7H,8H2,1H3.
What are the key properties of 6-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 340.33 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 168898979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).