1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethyltriazol-4-amine

C13H16N4S — CID 79542830

IUPAC1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethyltriazol-4-amine
SMILESCCc1c(N)nnn1CC1Cc2ccccc2S1
InChIInChI=1S/C13H16N4S/c1-2-11-13(14)15-16-17(11)8-10-7-9-5-3-4-6-12(9)18-10/h3-6,10H,2,7-8,14H2,1H3
InChIKeyXLLYALDROGPFCA-UHFFFAOYSA-N
MW260.37 g/mol
LogP2.14
Rot. Bonds3

About 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethyltriazol-4-amine

1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethyltriazol-4-amine (PubChem CID 79542830) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethyltriazol-4-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethyltriazol-4-amine
PubChem CID79542830
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethyltriazol-4-amine
SMILESCCc1c(N)nnn1CC1Cc2ccccc2S1
InChIInChI=1S/C13H16N4S/c1-2-11-13(14)15-16-17(11)8-10-7-9-5-3-4-6-12(9)18-10/h3-6,10H,2,7-8,14H2,1H3
InChIKeyXLLYALDROGPFCA-UHFFFAOYSA-N
XLogP2.14
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethyltriazole-4-carboxylate
CID 103105835
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethyl-1,2,4-triazole
CID 79349818
[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethylpyrazol-4-yl]methanamine
CID 79227333
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-amine
CID 79222952
5-cyclopropyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)triazole-4-carboxylic acid
CID 79228569
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylpyrazole
CID 79223895
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethylimidazol-2-one
CID 80582050
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylpyrrolidine
CID 79318516
1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-ethyltriazol-4-amine
CID 79542446
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-ethylimidazole-4-sulfonamide
CID 81337357
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)piperidine
CID 18545992

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethyltriazol-4-amine?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethyltriazol-4-amine (CID 79542830) is 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethyltriazol-4-amine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethyltriazol-4-amine?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethyltriazol-4-amine is CCc1c(N)nnn1CC1Cc2ccccc2S1.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethyltriazol-4-amine?
The InChIKey is XLLYALDROGPFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-2-11-13(14)15-16-17(11)8-10-7-9-5-3-4-6-12(9)18-10/h3-6,10H,2,7-8,14H2,1H3.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethyltriazol-4-amine?
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethyltriazol-4-amine has a molecular weight of 260.37 g/mol, XLogP of 2.14, 3 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-ylmethyl)-5-ethyltriazol-4-amine is sourced from PubChem (CID 79542830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).