1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethyl-1,2,4-triazole

C15H19N3S — CID 79349032

IUPAC1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethyl-1,2,4-triazole
SMILESCCc1nc(CC)n(CC2CSc3ccccc32)n1
InChIInChI=1S/C15H19N3S/c1-3-14-16-15(4-2)18(17-14)9-11-10-19-13-8-6-5-7-12(11)13/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeySMQXYHLLXXIJBF-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.29
Rot. Bonds4

About 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethyl-1,2,4-triazole

1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethyl-1,2,4-triazole (PubChem CID 79349032) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethyl-1,2,4-triazole
PubChem CID79349032
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC Name1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethyl-1,2,4-triazole
SMILESCCc1nc(CC)n(CC2CSc3ccccc32)n1
InChIInChI=1S/C15H19N3S/c1-3-14-16-15(4-2)18(17-14)9-11-10-19-13-8-6-5-7-12(11)13/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeySMQXYHLLXXIJBF-UHFFFAOYSA-N
XLogP3.29
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethylpyrazole
CID 82693864
[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethylpyrazol-4-yl]methanamine
CID 82699746
5-bromo-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,2,4-triazol-3-amine
CID 103098627
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbenzimidazole
CID 79343416
N-[[2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-3-yl]methyl]propan-2-amine
CID 79227017
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,4-dimethylpyrrolidine-2,5-dione
CID 79349643
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N,N-diethylpyrrolidin-3-amine
CID 79315327
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-ethylpiperazine
CID 79221732
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione
CID 79221528
4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione
CID 79314912
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-ethyl-5-methylpyrrolidine
CID 83218679
N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)imidazol-2-yl]methyl]propan-2-amine
CID 79221515

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethyl-1,2,4-triazole?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethyl-1,2,4-triazole (CID 79349032) is 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethyl-1,2,4-triazole.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethyl-1,2,4-triazole?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethyl-1,2,4-triazole is CCc1nc(CC)n(CC2CSc3ccccc32)n1.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethyl-1,2,4-triazole?
The InChIKey is SMQXYHLLXXIJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-3-14-16-15(4-2)18(17-14)9-11-10-19-13-8-6-5-7-12(11)13/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethyl-1,2,4-triazole?
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethyl-1,2,4-triazole has a molecular weight of 273.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethyl-1,2,4-triazole is sourced from PubChem (CID 79349032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).