1-(2-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol

C16H12FN3OS2 — CID 71942966

IUPAC1-(2-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol
SMILESOC(CSc1nnc2sc3ccccc3n12)c1ccccc1F
InChIInChI=1S/C16H12FN3OS2/c17-11-6-2-1-5-10(11)13(21)9-22-15-18-19-16-20(15)12-7-3-4-8-14(12)23-16/h1-8,13,21H,9H2
InChIKeyGKHFJVRGPAXNOC-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.91
Rot. Bonds4

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

1-(2-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol (PubChem CID 71942966) has the molecular formula C16H12FN3OS2 and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol.

Molecular Properties

Compound Name1-(2-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol
PubChem CID71942966
Molecular FormulaC16H12FN3OS2
Molecular Weight345.42 g/mol
Exact Mass345.04
IUPAC Name1-(2-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol
SMILESOC(CSc1nnc2sc3ccccc3n12)c1ccccc1F
InChIInChI=1S/C16H12FN3OS2/c17-11-6-2-1-5-10(11)13(21)9-22-15-18-19-16-20(15)12-7-3-4-8-14(12)23-16/h1-8,13,21H,9H2
InChIKeyGKHFJVRGPAXNOC-UHFFFAOYSA-N
XLogP3.91
TPSA50.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(Benzylsulfanyl)[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 705423
1-(1,3-Benzothiazol-2-ylsulfanyl)-2-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 172454981
1-(1,3-Benzothiazol-2-ylsulfanyl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 172461949
3-[(2-Phenylethyl)thio][1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 2937092
1-[(2-Fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 703912
3-[(4-Fluorobenzyl)sulfanyl][1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 706008
1,2,4-Triazolo(3,4-b)benzothiazole-5-methanol
CID 155268
1-(1,3-Benzothiazol-2-yl)-5-phenyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 550276
3-[(4-Methoxybenzyl)sulfanyl][1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 1203176
1-[(3-Fluoro-4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 2633258
(3R)-2-(1,3-benzothiazol-2-yl)-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-ol
CID 7329519
(3S)-2-(1,3-benzothiazol-2-yl)-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-ol
CID 7329520

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol?
The IUPAC name of 1-(2-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol (CID 71942966) is 1-(2-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol.
What is the SMILES notation for 1-(2-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol?
The canonical SMILES for 1-(2-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol is OC(CSc1nnc2sc3ccccc3n12)c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol?
The InChIKey is GKHFJVRGPAXNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3OS2/c17-11-6-2-1-5-10(11)13(21)9-22-15-18-19-16-20(15)12-7-3-4-8-14(12)23-16/h1-8,13,21H,9H2.
What are the key properties of 1-(2-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol?
1-(2-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol has a molecular weight of 345.42 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol is sourced from PubChem (CID 71942966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).