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

C16H9F3N4O3S — CID 90654825

IUPAC1,1-dioxo-6-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)(=O)c2cc(-n3cc(-c4ccccc4C(F)(F)F)nn3)ccc21
InChIInChI=1S/C16H9F3N4O3S/c17-16(18,19)12-4-2-1-3-10(12)13-8-23(22-20-13)9-5-6-11-14(7-9)27(25,26)21-15(11)24/h1-8H,(H,21,24)
InChIKeyAXALTRSZNOOXDX-UHFFFAOYSA-N
MW394.33 g/mol
LogP2.39
Rot. Bonds2

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

1,1-dioxo-6-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]-1,2-benzothiazol-3-one (PubChem CID 90654825) has the molecular formula C16H9F3N4O3S and a molecular weight of 394.33 g/mol. Its IUPAC name is 1,1-dioxo-6-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-6-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]-1,2-benzothiazol-3-one
PubChem CID90654825
Molecular FormulaC16H9F3N4O3S
Molecular Weight394.33 g/mol
Exact Mass394.03
IUPAC Name1,1-dioxo-6-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)(=O)c2cc(-n3cc(-c4ccccc4C(F)(F)F)nn3)ccc21
InChIInChI=1S/C16H9F3N4O3S/c17-16(18,19)12-4-2-1-3-10(12)13-8-23(22-20-13)9-5-6-11-14(7-9)27(25,26)21-15(11)24/h1-8H,(H,21,24)
InChIKeyAXALTRSZNOOXDX-UHFFFAOYSA-N
XLogP2.39
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 52.39
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-[2-(trifluoromethyl)phenyl]triazol-1-yl]-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-6-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]-1,2-benzothiazol-3-one (CID 90654825) is 1,1-dioxo-6-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-6-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-6-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]-1,2-benzothiazol-3-one is O=C1NS(=O)(=O)c2cc(-n3cc(-c4ccccc4C(F)(F)F)nn3)ccc21.
What is the InChIKey of 1,1-dioxo-6-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]-1,2-benzothiazol-3-one?
The InChIKey is AXALTRSZNOOXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N4O3S/c17-16(18,19)12-4-2-1-3-10(12)13-8-23(22-20-13)9-5-6-11-14(7-9)27(25,26)21-15(11)24/h1-8H,(H,21,24).
What are the key properties of 1,1-dioxo-6-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]-1,2-benzothiazol-3-one?
1,1-dioxo-6-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]-1,2-benzothiazol-3-one has a molecular weight of 394.33 g/mol, XLogP of 2.39, 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-[2-(trifluoromethyl)phenyl]triazol-1-yl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 90654825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).