1-(6-fluoro-1-benzothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanol

C13H12FN3OS — CID 107065642

IUPAC1-(6-fluoro-1-benzothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanol
SMILESCn1cc(CC(O)c2cc3ccc(F)cc3s2)nn1
InChIInChI=1S/C13H12FN3OS/c1-17-7-10(15-16-17)6-11(18)13-4-8-2-3-9(14)5-12(8)19-13/h2-5,7,11,18H,6H2,1H3
InChIKeyRSXSYDVEARMZIU-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.44
Rot. Bonds3

About 1-(6-fluoro-1-benzothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanol

1-(6-fluoro-1-benzothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanol (PubChem CID 107065642) has the molecular formula C13H12FN3OS and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-(6-fluoro-1-benzothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanol.

Molecular Properties

Compound Name1-(6-fluoro-1-benzothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanol
PubChem CID107065642
Molecular FormulaC13H12FN3OS
Molecular Weight277.32 g/mol
Exact Mass277.07
IUPAC Name1-(6-fluoro-1-benzothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanol
SMILESCn1cc(CC(O)c2cc3ccc(F)cc3s2)nn1
InChIInChI=1S/C13H12FN3OS/c1-17-7-10(15-16-17)6-11(18)13-4-8-2-3-9(14)5-12(8)19-13/h2-5,7,11,18H,6H2,1H3
InChIKeyRSXSYDVEARMZIU-UHFFFAOYSA-N
XLogP2.44
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,1,1-trifluoro-2-(1-((2-(1-hydroxyethyl)-3-phenylbenzo[b]thiophen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)butan-2-ol
CID 16068121
1,1,1-trifluoro-2-(1-((2-(hydroxymethyl)-3-phenylbenzo[b]thiophen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)butan-2-ol
CID 16068233
1,1,1-trifluoro-2-(1-((2-(2-hydroxypropan-2-yl)-3-phenylbenzo[b]thiophen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)butan-2-ol
CID 16068234
2-[1-[[3-Chloro-2-(hydroxymethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol
CID 69307805
1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(hydroxymethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol
CID 143404720
1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(1-hydroxyethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol
CID 143404726
1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(2-hydroxypropan-2-yl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol
CID 143404732
1-(6-Fluoro-1-benzothiophen-2-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol
CID 103027995
1-(5-Fluoro-1-benzothiophen-2-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol
CID 103028030
(5-Fluoro-1-benzothiophen-2-yl)-(1-methylpyrazol-3-yl)methanol
CID 103138856
(5-Fluoro-1-benzothiophen-2-yl)-(1-propylpyrazol-4-yl)methanol
CID 105080761
(1-Ethylpyrazol-4-yl)-(5-fluoro-1-benzothiophen-2-yl)methanol
CID 105081817

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-1-benzothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanol?
The IUPAC name of 1-(6-fluoro-1-benzothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanol (CID 107065642) is 1-(6-fluoro-1-benzothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanol.
What is the SMILES notation for 1-(6-fluoro-1-benzothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanol?
The canonical SMILES for 1-(6-fluoro-1-benzothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanol is Cn1cc(CC(O)c2cc3ccc(F)cc3s2)nn1.
What is the InChIKey of 1-(6-fluoro-1-benzothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanol?
The InChIKey is RSXSYDVEARMZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3OS/c1-17-7-10(15-16-17)6-11(18)13-4-8-2-3-9(14)5-12(8)19-13/h2-5,7,11,18H,6H2,1H3.
What are the key properties of 1-(6-fluoro-1-benzothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanol?
1-(6-fluoro-1-benzothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanol has a molecular weight of 277.32 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-1-benzothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanol is sourced from PubChem (CID 107065642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).