7-methoxy-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylsulfinyl]quinoline

C22H17N5O2S — CID 25066989

IUPAC7-methoxy-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylsulfinyl]quinoline
SMILESCOc1ccc2c(S(=O)Cc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
InChIInChI=1S/C22H17N5O2S/c1-29-16-7-8-17-19(13-16)23-12-11-20(17)30(28)14-22-25-24-21-10-9-18(26-27(21)22)15-5-3-2-4-6-15/h2-13H,14H2,1H3
InChIKeyQYCYUTUBUKMNQA-UHFFFAOYSA-N
MW415.48 g/mol
LogP3.66
Rot. Bonds5

About 7-methoxy-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylsulfinyl]quinoline

7-methoxy-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylsulfinyl]quinoline (PubChem CID 25066989) has the molecular formula C22H17N5O2S and a molecular weight of 415.48 g/mol. Its IUPAC name is 7-methoxy-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylsulfinyl]quinoline.

Molecular Properties

Compound Name7-methoxy-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylsulfinyl]quinoline
PubChem CID25066989
Molecular FormulaC22H17N5O2S
Molecular Weight415.48 g/mol
Exact Mass415.11
IUPAC Name7-methoxy-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylsulfinyl]quinoline
SMILESCOc1ccc2c(S(=O)Cc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
InChIInChI=1S/C22H17N5O2S/c1-29-16-7-8-17-19(13-16)23-12-11-20(17)30(28)14-22-25-24-21-10-9-18(26-27(21)22)15-5-3-2-4-6-15/h2-13H,14H2,1H3
InChIKeyQYCYUTUBUKMNQA-UHFFFAOYSA-N
XLogP3.66
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylsulfinyl]quinoline?
The IUPAC name of 7-methoxy-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylsulfinyl]quinoline (CID 25066989) is 7-methoxy-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylsulfinyl]quinoline.
What is the SMILES notation for 7-methoxy-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylsulfinyl]quinoline?
The canonical SMILES for 7-methoxy-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylsulfinyl]quinoline is COc1ccc2c(S(=O)Cc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1.
What is the InChIKey of 7-methoxy-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylsulfinyl]quinoline?
The InChIKey is QYCYUTUBUKMNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2S/c1-29-16-7-8-17-19(13-16)23-12-11-20(17)30(28)14-22-25-24-21-10-9-18(26-27(21)22)15-5-3-2-4-6-15/h2-13H,14H2,1H3.
What are the key properties of 7-methoxy-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylsulfinyl]quinoline?
7-methoxy-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylsulfinyl]quinoline has a molecular weight of 415.48 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylsulfinyl]quinoline is sourced from PubChem (CID 25066989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).