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

C16H17N3OS — CID 114981946

IUPAC1-(1-benzothiophen-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
SMILESCC(C)Cn1ncnc1CC(=O)c1csc2ccccc12
InChIInChI=1S/C16H17N3OS/c1-11(2)8-19-16(17-10-18-19)7-14(20)13-9-21-15-6-4-3-5-12(13)15/h3-6,9-11H,7-8H2,1-2H3
InChIKeyBTUUSAAIWBXGAI-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.57
Rot. Bonds5

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

1-(1-benzothiophen-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone (PubChem CID 114981946) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
PubChem CID114981946
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name1-(1-benzothiophen-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
SMILESCC(C)Cn1ncnc1CC(=O)c1csc2ccccc12
InChIInChI=1S/C16H17N3OS/c1-11(2)8-19-16(17-10-18-19)7-14(20)13-9-21-15-6-4-3-5-12(13)15/h3-6,9-11H,7-8H2,1-2H3
InChIKeyBTUUSAAIWBXGAI-UHFFFAOYSA-N
XLogP3.57
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanone
CID 114981752
1-(3-ethylthiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114981759
1-(2-bromofuran-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 106856692
2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(4-methyl-1,3-thiazol-5-yl)ethanone
CID 105110681
1-(4-methoxythiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114982006
1-(1-benzothiophen-3-yl)-3,5-dimethylhexan-1-one
CID 114201676
1-[4-(dimethylamino)phenyl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 105110566
1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 112574058
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-phenylpentan-2-one
CID 105110644
1-(1-benzothiophen-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 115789307
1-(1-benzothiophen-3-yl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063264
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-pyridin-2-ylbutan-2-one
CID 105110656

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone?
The IUPAC name of 1-(1-benzothiophen-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone (CID 114981946) is 1-(1-benzothiophen-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone is CC(C)Cn1ncnc1CC(=O)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone?
The InChIKey is BTUUSAAIWBXGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-11(2)8-19-16(17-10-18-19)7-14(20)13-9-21-15-6-4-3-5-12(13)15/h3-6,9-11H,7-8H2,1-2H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone?
1-(1-benzothiophen-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone has a molecular weight of 299.40 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone is sourced from PubChem (CID 114981946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).