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

C17H15N3OS2 — CID 99774797

IUPAC(1R)-1-(4-methylphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol
SMILESCc1ccc([C@@H](O)CSc2nnc3sc4ccccc4n23)cc1
InChIInChI=1S/C17H15N3OS2/c1-11-6-8-12(9-7-11)14(21)10-22-16-18-19-17-20(16)13-4-2-3-5-15(13)23-17/h2-9,14,21H,10H2,1H3/t14-/m0/s1
InChIKeyIHSSMZJLRROSLA-AWEZNQCLSA-N
MW341.46 g/mol
LogP4.08
Rot. Bonds4

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

(1R)-1-(4-methylphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol (PubChem CID 99774797) has the molecular formula C17H15N3OS2 and a molecular weight of 341.46 g/mol. Its IUPAC name is (1R)-1-(4-methylphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol.

Molecular Properties

Compound Name(1R)-1-(4-methylphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol
PubChem CID99774797
Molecular FormulaC17H15N3OS2
Molecular Weight341.46 g/mol
Exact Mass341.07
IUPAC Name(1R)-1-(4-methylphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol
SMILESCc1ccc([C@@H](O)CSc2nnc3sc4ccccc4n23)cc1
InChIInChI=1S/C17H15N3OS2/c1-11-6-8-12(9-7-11)14(21)10-22-16-18-19-17-20(16)13-4-2-3-5-15(13)23-17/h2-9,14,21H,10H2,1H3/t14-/m0/s1
InChIKeyIHSSMZJLRROSLA-AWEZNQCLSA-N
XLogP4.08
TPSA50.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-methylphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol?
The IUPAC name of (1R)-1-(4-methylphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol (CID 99774797) is (1R)-1-(4-methylphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol.
What is the SMILES notation for (1R)-1-(4-methylphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol?
The canonical SMILES for (1R)-1-(4-methylphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol is Cc1ccc([C@@H](O)CSc2nnc3sc4ccccc4n23)cc1.
What is the InChIKey of (1R)-1-(4-methylphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol?
The InChIKey is IHSSMZJLRROSLA-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H15N3OS2/c1-11-6-8-12(9-7-11)14(21)10-22-16-18-19-17-20(16)13-4-2-3-5-15(13)23-17/h2-9,14,21H,10H2,1H3/t14-/m0/s1.
What are the key properties of (1R)-1-(4-methylphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol?
(1R)-1-(4-methylphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol has a molecular weight of 341.46 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-methylphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol is sourced from PubChem (CID 99774797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).