(1R)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-1-[2-(trifluoromethyl)phenyl]ethanol

C17H12F3N3OS2 — CID 94866795

IUPAC(1R)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-1-[2-(trifluoromethyl)phenyl]ethanol
SMILESO[C@@H](CSc1nnc2sc3ccccc3n12)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H12F3N3OS2/c18-17(19,20)11-6-2-1-5-10(11)13(24)9-25-15-21-22-16-23(15)12-7-3-4-8-14(12)26-16/h1-8,13,24H,9H2/t13-/m0/s1
InChIKeyCFDWEZUMXYBWMY-ZDUSSCGKSA-N
MW395.43 g/mol
LogP4.79
Rot. Bonds4

About (1R)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-1-[2-(trifluoromethyl)phenyl]ethanol

(1R)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-1-[2-(trifluoromethyl)phenyl]ethanol (PubChem CID 94866795) has the molecular formula C17H12F3N3OS2 and a molecular weight of 395.43 g/mol. Its IUPAC name is (1R)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-1-[2-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name(1R)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-1-[2-(trifluoromethyl)phenyl]ethanol
PubChem CID94866795
Molecular FormulaC17H12F3N3OS2
Molecular Weight395.43 g/mol
Exact Mass395.04
IUPAC Name(1R)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-1-[2-(trifluoromethyl)phenyl]ethanol
SMILESO[C@@H](CSc1nnc2sc3ccccc3n12)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H12F3N3OS2/c18-17(19,20)11-6-2-1-5-10(11)13(24)9-25-15-21-22-16-23(15)12-7-3-4-8-14(12)26-16/h1-8,13,24H,9H2/t13-/m0/s1
InChIKeyCFDWEZUMXYBWMY-ZDUSSCGKSA-N
XLogP4.79
TPSA50.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol
CID 71942966
1-[(2-methylphenyl)-phenylmethoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol
CID 74616304
1-thiophen-2-yl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 706047
1-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 718274
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetohydrazide
CID 71575518
(1S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenyl]ethanol
CID 95156525
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanoic acid
CID 2772437
1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 55860028
1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)cyclohexan-1-ol
CID 47556004
N-(2,6-difluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 982625
N-butyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612662
N,N-dicyclohexyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2403936

Frequently Asked Questions

What is the IUPAC name of (1R)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-1-[2-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of (1R)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-1-[2-(trifluoromethyl)phenyl]ethanol (CID 94866795) is (1R)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-1-[2-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for (1R)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-1-[2-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for (1R)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-1-[2-(trifluoromethyl)phenyl]ethanol is O[C@@H](CSc1nnc2sc3ccccc3n12)c1ccccc1C(F)(F)F.
What is the InChIKey of (1R)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-1-[2-(trifluoromethyl)phenyl]ethanol?
The InChIKey is CFDWEZUMXYBWMY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H12F3N3OS2/c18-17(19,20)11-6-2-1-5-10(11)13(24)9-25-15-21-22-16-23(15)12-7-3-4-8-14(12)26-16/h1-8,13,24H,9H2/t13-/m0/s1.
What are the key properties of (1R)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-1-[2-(trifluoromethyl)phenyl]ethanol?
(1R)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-1-[2-(trifluoromethyl)phenyl]ethanol has a molecular weight of 395.43 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-1-[2-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 94866795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).