1-(1-benzothiophen-3-yl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine

C15H18N4S — CID 104997921

IUPAC1-(1-benzothiophen-3-yl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCCNC(Cc1ncnn1C)c1csc2ccccc12
InChIInChI=1S/C15H18N4S/c1-3-16-13(8-15-17-10-18-19(15)2)12-9-20-14-7-5-4-6-11(12)14/h4-7,9-10,13,16H,3,8H2,1-2H3
InChIKeySKJHEIONDJFINE-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.92
Rot. Bonds5

About 1-(1-benzothiophen-3-yl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine

1-(1-benzothiophen-3-yl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 104997921) has the molecular formula C15H18N4S and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID104997921
Molecular FormulaC15H18N4S
Molecular Weight286.40 g/mol
Exact Mass286.13
IUPAC Name1-(1-benzothiophen-3-yl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCCNC(Cc1ncnn1C)c1csc2ccccc12
InChIInChI=1S/C15H18N4S/c1-3-16-13(8-15-17-10-18-19(15)2)12-9-20-14-7-5-4-6-11(12)14/h4-7,9-10,13,16H,3,8H2,1-2H3
InChIKeySKJHEIONDJFINE-UHFFFAOYSA-N
XLogP2.92
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1-benzothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997505
1-(1-benzothiophen-3-yl)-N-ethyl-2-(2-methyltetrazol-5-yl)ethanamine
CID 107065274
1-(2,3-dichlorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997834
1-(1-benzothiophen-3-yl)-N-ethylbutan-1-amine
CID 43492291
1-(1-benzothiophen-3-yl)-N-ethyl-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 104997202
1-(1-benzothiophen-3-yl)-2-(2-chlorophenyl)-N-ethylethanamine
CID 43492316
1-(2,4-dibromophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 107946144
N-ethyl-1-(3-methoxythiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997997
N-[1-benzothiophen-3-yl-(3-methyltriazol-4-yl)methyl]ethanamine
CID 105043811
1-(2,4-dimethoxyphenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997835
1-(3,4-dimethylphenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997849
N-ethyl-1-(5-ethylfuran-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997720

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of 1-(1-benzothiophen-3-yl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine (CID 104997921) is 1-(1-benzothiophen-3-yl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine is CCNC(Cc1ncnn1C)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is SKJHEIONDJFINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4S/c1-3-16-13(8-15-17-10-18-19(15)2)12-9-20-14-7-5-4-6-11(12)14/h4-7,9-10,13,16H,3,8H2,1-2H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
1-(1-benzothiophen-3-yl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 286.40 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 104997921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).