1-(2-ethoxyethyl)-3-methyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazole

C15H21N3OS — CID 146039768

IUPAC1-(2-ethoxyethyl)-3-methyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazole
SMILESCCOCCn1nc(C)nc1-c1scc2c1CCCC2
InChIInChI=1S/C15H21N3OS/c1-3-19-9-8-18-15(16-11(2)17-18)14-13-7-5-4-6-12(13)10-20-14/h10H,3-9H2,1-2H3
InChIKeyBLHLOSARYTVWAX-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.23
Rot. Bonds5

About 1-(2-ethoxyethyl)-3-methyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazole

1-(2-ethoxyethyl)-3-methyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazole (PubChem CID 146039768) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-methyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-3-methyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazole
PubChem CID146039768
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name1-(2-ethoxyethyl)-3-methyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazole
SMILESCCOCCn1nc(C)nc1-c1scc2c1CCCC2
InChIInChI=1S/C15H21N3OS/c1-3-19-9-8-18-15(16-11(2)17-18)14-13-7-5-4-6-12(13)10-20-14/h10H,3-9H2,1-2H3
InChIKeyBLHLOSARYTVWAX-UHFFFAOYSA-N
XLogP3.23
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-3-methyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazole?
The IUPAC name of 1-(2-ethoxyethyl)-3-methyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazole (CID 146039768) is 1-(2-ethoxyethyl)-3-methyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazole.
What is the SMILES notation for 1-(2-ethoxyethyl)-3-methyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazole?
The canonical SMILES for 1-(2-ethoxyethyl)-3-methyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazole is CCOCCn1nc(C)nc1-c1scc2c1CCCC2.
What is the InChIKey of 1-(2-ethoxyethyl)-3-methyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazole?
The InChIKey is BLHLOSARYTVWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-3-19-9-8-18-15(16-11(2)17-18)14-13-7-5-4-6-12(13)10-20-14/h10H,3-9H2,1-2H3.
What are the key properties of 1-(2-ethoxyethyl)-3-methyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazole?
1-(2-ethoxyethyl)-3-methyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazole has a molecular weight of 291.42 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-3-methyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazole is sourced from PubChem (CID 146039768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).