1-[1-(1,3-benzothiazol-6-yl)triazol-4-yl]-2,2,2-trifluoroethanone

C11H5F3N4OS — CID 107806573

IUPAC1-[1-(1,3-benzothiazol-6-yl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(-c2ccc3ncsc3c2)nn1)C(F)(F)F
InChIInChI=1S/C11H5F3N4OS/c12-11(13,14)10(19)8-4-18(17-16-8)6-1-2-7-9(3-6)20-5-15-7/h1-5H
InChIKeyYIJKRHJFHMQTFM-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.62
Rot. Bonds2

About 1-[1-(1,3-benzothiazol-6-yl)triazol-4-yl]-2,2,2-trifluoroethanone

1-[1-(1,3-benzothiazol-6-yl)triazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 107806573) has the molecular formula C11H5F3N4OS and a molecular weight of 298.25 g/mol. Its IUPAC name is 1-[1-(1,3-benzothiazol-6-yl)triazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-(1,3-benzothiazol-6-yl)triazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID107806573
Molecular FormulaC11H5F3N4OS
Molecular Weight298.25 g/mol
Exact Mass298.01
IUPAC Name1-[1-(1,3-benzothiazol-6-yl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(-c2ccc3ncsc3c2)nn1)C(F)(F)F
InChIInChI=1S/C11H5F3N4OS/c12-11(13,14)10(19)8-4-18(17-16-8)6-1-2-7-9(3-6)20-5-15-7/h1-5H
InChIKeyYIJKRHJFHMQTFM-UHFFFAOYSA-N
XLogP2.62
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzothiazol-6-yl)triazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-(1,3-benzothiazol-6-yl)triazol-4-yl]-2,2,2-trifluoroethanone (CID 107806573) is 1-[1-(1,3-benzothiazol-6-yl)triazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-(1,3-benzothiazol-6-yl)triazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-(1,3-benzothiazol-6-yl)triazol-4-yl]-2,2,2-trifluoroethanone is O=C(c1cn(-c2ccc3ncsc3c2)nn1)C(F)(F)F.
What is the InChIKey of 1-[1-(1,3-benzothiazol-6-yl)triazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is YIJKRHJFHMQTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N4OS/c12-11(13,14)10(19)8-4-18(17-16-8)6-1-2-7-9(3-6)20-5-15-7/h1-5H.
What are the key properties of 1-[1-(1,3-benzothiazol-6-yl)triazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-(1,3-benzothiazol-6-yl)triazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 298.25 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzothiazol-6-yl)triazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 107806573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).