1,1-dioxo-6-(4-phenyltriazol-1-yl)-1,2-benzothiazol-3-one

C15H10N4O3S — CID 90654823

IUPAC1,1-dioxo-6-(4-phenyltriazol-1-yl)-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)(=O)c2cc(-n3cc(-c4ccccc4)nn3)ccc21
InChIInChI=1S/C15H10N4O3S/c20-15-12-7-6-11(8-14(12)23(21,22)17-15)19-9-13(16-18-19)10-4-2-1-3-5-10/h1-9H,(H,17,20)
InChIKeySQDYNGFEUZMJJK-UHFFFAOYSA-N
MW326.34 g/mol
LogP1.37
Rot. Bonds2

About 1,1-dioxo-6-(4-phenyltriazol-1-yl)-1,2-benzothiazol-3-one

1,1-dioxo-6-(4-phenyltriazol-1-yl)-1,2-benzothiazol-3-one (PubChem CID 90654823) has the molecular formula C15H10N4O3S and a molecular weight of 326.34 g/mol. Its IUPAC name is 1,1-dioxo-6-(4-phenyltriazol-1-yl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-6-(4-phenyltriazol-1-yl)-1,2-benzothiazol-3-one
PubChem CID90654823
Molecular FormulaC15H10N4O3S
Molecular Weight326.34 g/mol
Exact Mass326.05
IUPAC Name1,1-dioxo-6-(4-phenyltriazol-1-yl)-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)(=O)c2cc(-n3cc(-c4ccccc4)nn3)ccc21
InChIInChI=1S/C15H10N4O3S/c20-15-12-7-6-11(8-14(12)23(21,22)17-15)19-9-13(16-18-19)10-4-2-1-3-5-10/h1-9H,(H,17,20)
InChIKeySQDYNGFEUZMJJK-UHFFFAOYSA-N
XLogP1.37
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-6-(4-phenyltriazol-1-yl)-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-6-(4-phenyltriazol-1-yl)-1,2-benzothiazol-3-one (CID 90654823) is 1,1-dioxo-6-(4-phenyltriazol-1-yl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-6-(4-phenyltriazol-1-yl)-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-6-(4-phenyltriazol-1-yl)-1,2-benzothiazol-3-one is O=C1NS(=O)(=O)c2cc(-n3cc(-c4ccccc4)nn3)ccc21.
What is the InChIKey of 1,1-dioxo-6-(4-phenyltriazol-1-yl)-1,2-benzothiazol-3-one?
The InChIKey is SQDYNGFEUZMJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O3S/c20-15-12-7-6-11(8-14(12)23(21,22)17-15)19-9-13(16-18-19)10-4-2-1-3-5-10/h1-9H,(H,17,20).
What are the key properties of 1,1-dioxo-6-(4-phenyltriazol-1-yl)-1,2-benzothiazol-3-one?
1,1-dioxo-6-(4-phenyltriazol-1-yl)-1,2-benzothiazol-3-one has a molecular weight of 326.34 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-6-(4-phenyltriazol-1-yl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 90654823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).