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

C16H13N3OS2 — CID 1203176

IUPAC1-[(4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESCOc1ccc(CSc2nnc3sc4ccccc4n23)cc1
InChIInChI=1S/C16H13N3OS2/c1-20-12-8-6-11(7-9-12)10-21-15-17-18-16-19(15)13-4-2-3-5-14(13)22-16/h2-9H,10H2,1H3
InChIKeyAQZPXYYNVJXXTM-UHFFFAOYSA-N
MW327.43 g/mol
LogP4.24
Rot. Bonds4

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

1-[(4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (PubChem CID 1203176) has the molecular formula C16H13N3OS2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
PubChem CID1203176
Molecular FormulaC16H13N3OS2
Molecular Weight327.43 g/mol
Exact Mass327.05
IUPAC Name1-[(4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESCOc1ccc(CSc2nnc3sc4ccccc4n23)cc1
InChIInChI=1S/C16H13N3OS2/c1-20-12-8-6-11(7-9-12)10-21-15-17-18-16-19(15)13-4-2-3-5-14(13)22-16/h2-9H,10H2,1H3
InChIKeyAQZPXYYNVJXXTM-UHFFFAOYSA-N
XLogP4.24
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The IUPAC name of 1-[(4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (CID 1203176) is 1-[(4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.
What is the SMILES notation for 1-[(4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The canonical SMILES for 1-[(4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is COc1ccc(CSc2nnc3sc4ccccc4n23)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The InChIKey is AQZPXYYNVJXXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS2/c1-20-12-8-6-11(7-9-12)10-21-15-17-18-16-19(15)13-4-2-3-5-14(13)22-16/h2-9H,10H2,1H3.
What are the key properties of 1-[(4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
1-[(4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole has a molecular weight of 327.43 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is sourced from PubChem (CID 1203176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).