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

C16H21N3OS — CID 105108217

IUPAC1-(2,3-dihydro-1-benzothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
SMILESCC(C)Cn1ncnc1CC(O)C1Cc2ccccc2S1
InChIInChI=1S/C16H21N3OS/c1-11(2)9-19-16(17-10-18-19)8-13(20)15-7-12-5-3-4-6-14(12)21-15/h3-6,10-11,13,15,20H,7-9H2,1-2H3
InChIKeyXFKZQPCBEXMQMJ-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.55
Rot. Bonds5

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

1-(2,3-dihydro-1-benzothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol (PubChem CID 105108217) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
PubChem CID105108217
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1-(2,3-dihydro-1-benzothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
SMILESCC(C)Cn1ncnc1CC(O)C1Cc2ccccc2S1
InChIInChI=1S/C16H21N3OS/c1-11(2)9-19-16(17-10-18-19)8-13(20)15-7-12-5-3-4-6-14(12)21-15/h3-6,10-11,13,15,20H,7-9H2,1-2H3
InChIKeyXFKZQPCBEXMQMJ-UHFFFAOYSA-N
XLogP2.55
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1-benzothiophen-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 105108225
1-(2,3-dihydro-1-benzothiophen-2-yl)-2-pyridin-2-ylethanol
CID 105106044
1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(4-propan-2-ylphenyl)ethanol
CID 105089082
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanol
CID 105107239
1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(2,4,6-trimethylphenyl)ethanol
CID 105084269
2-cyclobutyl-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanol
CID 105100901
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanol
CID 105115717
1-(1-benzothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 115814230
2-methyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-ol
CID 66059154
1-(2,3-dihydro-1-benzothiophen-2-yl)undecan-1-ol
CID 105089949
1-(2,3-dihydro-1-benzothiophen-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanol
CID 105109800
3-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,2,3,4-tetrahydroquinoline
CID 106780070

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol (CID 105108217) is 1-(2,3-dihydro-1-benzothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol?
The canonical SMILES for 1-(2,3-dihydro-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-(2,3-dihydro-1-benzothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol?
The InChIKey is XFKZQPCBEXMQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-11(2)9-19-16(17-10-18-19)8-13(20)15-7-12-5-3-4-6-14(12)21-15/h3-6,10-11,13,15,20H,7-9H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol?
1-(2,3-dihydro-1-benzothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol has a molecular weight of 303.43 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol is sourced from PubChem (CID 105108217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).