1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]ethanol

C13H12ClN3OS — CID 81445019

IUPAC1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]ethanol
SMILESCC(O)c1cn(Cc2sc3ccccc3c2Cl)nn1
InChIInChI=1S/C13H12ClN3OS/c1-8(18)10-6-17(16-15-10)7-12-13(14)9-4-2-3-5-11(9)19-12/h2-6,8,18H,7H2,1H3
InChIKeyUCBMYATYQPIJIK-UHFFFAOYSA-N
MW293.78 g/mol
LogP3.25
Rot. Bonds3

About 1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]ethanol

1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]ethanol (PubChem CID 81445019) has the molecular formula C13H12ClN3OS and a molecular weight of 293.78 g/mol. Its IUPAC name is 1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]ethanol.

Molecular Properties

Compound Name1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]ethanol
PubChem CID81445019
Molecular FormulaC13H12ClN3OS
Molecular Weight293.78 g/mol
Exact Mass293.04
IUPAC Name1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]ethanol
SMILESCC(O)c1cn(Cc2sc3ccccc3c2Cl)nn1
InChIInChI=1S/C13H12ClN3OS/c1-8(18)10-6-17(16-15-10)7-12-13(14)9-4-2-3-5-11(9)19-12/h2-6,8,18H,7H2,1H3
InChIKeyUCBMYATYQPIJIK-UHFFFAOYSA-N
XLogP3.25
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]ethanol?
The IUPAC name of 1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]ethanol (CID 81445019) is 1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]ethanol.
What is the SMILES notation for 1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]ethanol?
The canonical SMILES for 1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]ethanol is CC(O)c1cn(Cc2sc3ccccc3c2Cl)nn1.
What is the InChIKey of 1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]ethanol?
The InChIKey is UCBMYATYQPIJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3OS/c1-8(18)10-6-17(16-15-10)7-12-13(14)9-4-2-3-5-11(9)19-12/h2-6,8,18H,7H2,1H3.
What are the key properties of 1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]ethanol?
1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]ethanol has a molecular weight of 293.78 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazol-4-yl]ethanol is sourced from PubChem (CID 81445019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).