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

C17H15N3O2S2 — CID 95933477

IUPAC(1R)-1-(3-methoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol
SMILESCOc1cccc([C@@H](O)CSc2nnc3sc4ccccc4n23)c1
InChIInChI=1S/C17H15N3O2S2/c1-22-12-6-4-5-11(9-12)14(21)10-23-16-18-19-17-20(16)13-7-2-3-8-15(13)24-17/h2-9,14,21H,10H2,1H3/t14-/m0/s1
InChIKeyOMPMICOLLYQMJG-AWEZNQCLSA-N
MW357.46 g/mol
LogP3.78
Rot. Bonds5

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

(1R)-1-(3-methoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol (PubChem CID 95933477) has the molecular formula C17H15N3O2S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is (1R)-1-(3-methoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol.

Molecular Properties

Compound Name(1R)-1-(3-methoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol
PubChem CID95933477
Molecular FormulaC17H15N3O2S2
Molecular Weight357.46 g/mol
Exact Mass357.06
IUPAC Name(1R)-1-(3-methoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol
SMILESCOc1cccc([C@@H](O)CSc2nnc3sc4ccccc4n23)c1
InChIInChI=1S/C17H15N3O2S2/c1-22-12-6-4-5-11(9-12)14(21)10-23-16-18-19-17-20(16)13-7-2-3-8-15(13)24-17/h2-9,14,21H,10H2,1H3/t14-/m0/s1
InChIKeyOMPMICOLLYQMJG-AWEZNQCLSA-N
XLogP3.78
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-nitrophenoxy)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol
CID 55410196
1-(3-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110885117
1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 982880
1-[(4-chlorophenyl)methoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol
CID 46797261
(1S)-1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 95628711
methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)benzoate
CID 51140562
methyl 4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]pentanoate
CID 78118258
N-methyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 35717887
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetohydrazide
CID 71575518
dimethyl-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]azanium
CID 4295804
N-(2-methoxy-5-methylphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612814
dimethyl 5-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzene-1,3-dicarboxylate
CID 2383607

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-methoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol?
The IUPAC name of (1R)-1-(3-methoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol (CID 95933477) is (1R)-1-(3-methoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol.
What is the SMILES notation for (1R)-1-(3-methoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol?
The canonical SMILES for (1R)-1-(3-methoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol is COc1cccc([C@@H](O)CSc2nnc3sc4ccccc4n23)c1.
What is the InChIKey of (1R)-1-(3-methoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol?
The InChIKey is OMPMICOLLYQMJG-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H15N3O2S2/c1-22-12-6-4-5-11(9-12)14(21)10-23-16-18-19-17-20(16)13-7-2-3-8-15(13)24-17/h2-9,14,21H,10H2,1H3/t14-/m0/s1.
What are the key properties of (1R)-1-(3-methoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol?
(1R)-1-(3-methoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol has a molecular weight of 357.46 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-methoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol is sourced from PubChem (CID 95933477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).