1-[2-(4-methoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

C17H15N3O2S2 — CID 2612601

IUPAC1-[2-(4-methoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESCOc1ccc(OCCSc2nnc3sc4ccccc4n23)cc1
InChIInChI=1S/C17H15N3O2S2/c1-21-12-6-8-13(9-7-12)22-10-11-23-16-18-19-17-20(16)14-4-2-3-5-15(14)24-17/h2-9H,10-11H2,1H3
InChIKeyCFGZDYLHKGUMKS-UHFFFAOYSA-N
MW357.46 g/mol
LogP4.12
Rot. Bonds6

About 1-[2-(4-methoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

1-[2-(4-methoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (PubChem CID 2612601) has the molecular formula C17H15N3O2S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.

Molecular Properties

Compound Name1-[2-(4-methoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
PubChem CID2612601
Molecular FormulaC17H15N3O2S2
Molecular Weight357.46 g/mol
Exact Mass357.06
IUPAC Name1-[2-(4-methoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESCOc1ccc(OCCSc2nnc3sc4ccccc4n23)cc1
InChIInChI=1S/C17H15N3O2S2/c1-21-12-6-8-13(9-7-12)22-10-11-23-16-18-19-17-20(16)14-4-2-3-5-15(14)24-17/h2-9H,10-11H2,1H3
InChIKeyCFGZDYLHKGUMKS-UHFFFAOYSA-N
XLogP4.12
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The IUPAC name of 1-[2-(4-methoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (CID 2612601) is 1-[2-(4-methoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.
What is the SMILES notation for 1-[2-(4-methoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The canonical SMILES for 1-[2-(4-methoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is COc1ccc(OCCSc2nnc3sc4ccccc4n23)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The InChIKey is CFGZDYLHKGUMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S2/c1-21-12-6-8-13(9-7-12)22-10-11-23-16-18-19-17-20(16)14-4-2-3-5-15(14)24-17/h2-9H,10-11H2,1H3.
What are the key properties of 1-[2-(4-methoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
1-[2-(4-methoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole has a molecular weight of 357.46 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is sourced from PubChem (CID 2612601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).