2-[1-(1-benzothiophen-5-yl)triazol-4-yl]ethanol

C12H11N3OS — CID 65475727

IUPAC2-[1-(1-benzothiophen-5-yl)triazol-4-yl]ethanol
SMILESOCCc1cn(-c2ccc3sccc3c2)nn1
InChIInChI=1S/C12H11N3OS/c16-5-3-10-8-15(14-13-10)11-1-2-12-9(7-11)4-6-17-12/h1-2,4,6-8,16H,3,5H2
InChIKeyXERCIIJNYVZONR-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.02
Rot. Bonds3

About 2-[1-(1-benzothiophen-5-yl)triazol-4-yl]ethanol

2-[1-(1-benzothiophen-5-yl)triazol-4-yl]ethanol (PubChem CID 65475727) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is 2-[1-(1-benzothiophen-5-yl)triazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-(1-benzothiophen-5-yl)triazol-4-yl]ethanol
PubChem CID65475727
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name2-[1-(1-benzothiophen-5-yl)triazol-4-yl]ethanol
SMILESOCCc1cn(-c2ccc3sccc3c2)nn1
InChIInChI=1S/C12H11N3OS/c16-5-3-10-8-15(14-13-10)11-1-2-12-9(7-11)4-6-17-12/h1-2,4,6-8,16H,3,5H2
InChIKeyXERCIIJNYVZONR-UHFFFAOYSA-N
XLogP2.02
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzothiophen-5-yl)triazol-4-yl]ethanol?
The IUPAC name of 2-[1-(1-benzothiophen-5-yl)triazol-4-yl]ethanol (CID 65475727) is 2-[1-(1-benzothiophen-5-yl)triazol-4-yl]ethanol.
What is the SMILES notation for 2-[1-(1-benzothiophen-5-yl)triazol-4-yl]ethanol?
The canonical SMILES for 2-[1-(1-benzothiophen-5-yl)triazol-4-yl]ethanol is OCCc1cn(-c2ccc3sccc3c2)nn1.
What is the InChIKey of 2-[1-(1-benzothiophen-5-yl)triazol-4-yl]ethanol?
The InChIKey is XERCIIJNYVZONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c16-5-3-10-8-15(14-13-10)11-1-2-12-9(7-11)4-6-17-12/h1-2,4,6-8,16H,3,5H2.
What are the key properties of 2-[1-(1-benzothiophen-5-yl)triazol-4-yl]ethanol?
2-[1-(1-benzothiophen-5-yl)triazol-4-yl]ethanol has a molecular weight of 245.31 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzothiophen-5-yl)triazol-4-yl]ethanol is sourced from PubChem (CID 65475727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).