6-[4-(4-methoxyphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one

C16H12N4O4S — CID 90654826

IUPAC6-[4-(4-methoxyphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1ccc(-c2cn(-c3ccc4c(c3)S(=O)(=O)NC4=O)nn2)cc1
InChIInChI=1S/C16H12N4O4S/c1-24-12-5-2-10(3-6-12)14-9-20(19-17-14)11-4-7-13-15(8-11)25(22,23)18-16(13)21/h2-9H,1H3,(H,18,21)
InChIKeyYCRQMZCTGOAPJI-UHFFFAOYSA-N
MW356.36 g/mol
LogP1.38
Rot. Bonds3

About 6-[4-(4-methoxyphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one

6-[4-(4-methoxyphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 90654826) has the molecular formula C16H12N4O4S and a molecular weight of 356.36 g/mol. Its IUPAC name is 6-[4-(4-methoxyphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-[4-(4-methoxyphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID90654826
Molecular FormulaC16H12N4O4S
Molecular Weight356.36 g/mol
Exact Mass356.06
IUPAC Name6-[4-(4-methoxyphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1ccc(-c2cn(-c3ccc4c(c3)S(=O)(=O)NC4=O)nn2)cc1
InChIInChI=1S/C16H12N4O4S/c1-24-12-5-2-10(3-6-12)14-9-20(19-17-14)11-4-7-13-15(8-11)25(22,23)18-16(13)21/h2-9H,1H3,(H,18,21)
InChIKeyYCRQMZCTGOAPJI-UHFFFAOYSA-N
XLogP1.38
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-methoxyphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 6-[4-(4-methoxyphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 90654826) is 6-[4-(4-methoxyphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-[4-(4-methoxyphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 6-[4-(4-methoxyphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one is COc1ccc(-c2cn(-c3ccc4c(c3)S(=O)(=O)NC4=O)nn2)cc1.
What is the InChIKey of 6-[4-(4-methoxyphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is YCRQMZCTGOAPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4S/c1-24-12-5-2-10(3-6-12)14-9-20(19-17-14)11-4-7-13-15(8-11)25(22,23)18-16(13)21/h2-9H,1H3,(H,18,21).
What are the key properties of 6-[4-(4-methoxyphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one?
6-[4-(4-methoxyphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 356.36 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-methoxyphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 90654826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).