1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

C16H12FN3OS2 — CID 2633258

IUPAC1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESCOc1ccc(CSc2nnc3sc4ccccc4n23)cc1F
InChIInChI=1S/C16H12FN3OS2/c1-21-13-7-6-10(8-11(13)17)9-22-15-18-19-16-20(15)12-4-2-3-5-14(12)23-16/h2-8H,9H2,1H3
InChIKeyXYNZQECAYAALNK-UHFFFAOYSA-N
MW345.42 g/mol
LogP4.38
Rot. Bonds4

About 1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (PubChem CID 2633258) has the molecular formula C16H12FN3OS2 and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
PubChem CID2633258
Molecular FormulaC16H12FN3OS2
Molecular Weight345.42 g/mol
Exact Mass345.04
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESCOc1ccc(CSc2nnc3sc4ccccc4n23)cc1F
InChIInChI=1S/C16H12FN3OS2/c1-21-13-7-6-10(8-11(13)17)9-22-15-18-19-16-20(15)12-4-2-3-5-14(12)23-16/h2-8H,9H2,1H3
InChIKeyXYNZQECAYAALNK-UHFFFAOYSA-N
XLogP4.38
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (CID 2633258) is 1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is COc1ccc(CSc2nnc3sc4ccccc4n23)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The InChIKey is XYNZQECAYAALNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3OS2/c1-21-13-7-6-10(8-11(13)17)9-22-15-18-19-16-20(15)12-4-2-3-5-14(12)23-16/h2-8H,9H2,1H3.
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole has a molecular weight of 345.42 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is sourced from PubChem (CID 2633258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).