1-(1-benzothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol

C16H19N3OS — CID 115814230

IUPAC1-(1-benzothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
SMILESCC(C)Cn1ncnc1CC(O)c1cc2ccccc2s1
InChIInChI=1S/C16H19N3OS/c1-11(2)9-19-16(17-10-18-19)8-13(20)15-7-12-5-3-4-6-14(12)21-15/h3-7,10-11,13,20H,8-9H2,1-2H3
InChIKeyLBZWUQPMEIIKAN-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.42
Rot. Bonds5

About 1-(1-benzothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol

1-(1-benzothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol (PubChem CID 115814230) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
PubChem CID115814230
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name1-(1-benzothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
SMILESCC(C)Cn1ncnc1CC(O)c1cc2ccccc2s1
InChIInChI=1S/C16H19N3OS/c1-11(2)9-19-16(17-10-18-19)8-13(20)15-7-12-5-3-4-6-14(12)21-15/h3-7,10-11,13,20H,8-9H2,1-2H3
InChIKeyLBZWUQPMEIIKAN-UHFFFAOYSA-N
XLogP3.42
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-benzothiophen-2-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 105002034
1-(1-benzothiophen-2-yl)-3-methylbutan-1-ol
CID 114976256
1-(1-benzothiophen-2-yl)-2-(1-ethylimidazol-2-yl)ethanol
CID 115819253
1-(3-chloro-2-methylphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 107103397
1-(5-iodo-1,3-thiazol-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 112755592
1-(2-bromo-3-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 115814180
1-(2-amino-5-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 82685783
(1R)-1-(1-benzothiophen-2-yl)propan-1-ol
CID 171099380
1-(1-benzothiophen-2-yl)-2-(4-ethylphenyl)ethanol
CID 114980831
1-(6-methoxypyrimidin-4-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 102950360
1-(1-benzothiophen-2-yl)-2-thiophen-2-ylethanol
CID 63016384
1-(3-bromo-4-chlorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 115566519

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol?
The IUPAC name of 1-(1-benzothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol (CID 115814230) is 1-(1-benzothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol is CC(C)Cn1ncnc1CC(O)c1cc2ccccc2s1.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol?
The InChIKey is LBZWUQPMEIIKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-11(2)9-19-16(17-10-18-19)8-13(20)15-7-12-5-3-4-6-14(12)21-15/h3-7,10-11,13,20H,8-9H2,1-2H3.
What are the key properties of 1-(1-benzothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol?
1-(1-benzothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol has a molecular weight of 301.42 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol is sourced from PubChem (CID 115814230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).