ethyl 1-(2-ethylsulfanylethyl)-5-thiophen-2-yltriazole-4-carboxylate

C13H17N3O2S2 — CID 102645461

IUPACethyl 1-(2-ethylsulfanylethyl)-5-thiophen-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCSCC)c1-c1cccs1
InChIInChI=1S/C13H17N3O2S2/c1-3-18-13(17)11-12(10-6-5-8-20-10)16(15-14-11)7-9-19-4-2/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyOIRATNWMMAXXFL-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.94
Rot. Bonds7

About ethyl 1-(2-ethylsulfanylethyl)-5-thiophen-2-yltriazole-4-carboxylate

ethyl 1-(2-ethylsulfanylethyl)-5-thiophen-2-yltriazole-4-carboxylate (PubChem CID 102645461) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is ethyl 1-(2-ethylsulfanylethyl)-5-thiophen-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-ethylsulfanylethyl)-5-thiophen-2-yltriazole-4-carboxylate
PubChem CID102645461
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC Nameethyl 1-(2-ethylsulfanylethyl)-5-thiophen-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCSCC)c1-c1cccs1
InChIInChI=1S/C13H17N3O2S2/c1-3-18-13(17)11-12(10-6-5-8-20-10)16(15-14-11)7-9-19-4-2/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyOIRATNWMMAXXFL-UHFFFAOYSA-N
XLogP2.94
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(4-methylpentyl)-5-thiophen-2-yltriazole-4-carboxylate
CID 102645488
ethyl 1-(2-ethylbutyl)-5-thiophen-2-yltriazole-4-carboxylate
CID 102645463
ethyl 5-(chloromethyl)-1-(2-ethylsulfanylethyl)triazole-4-carboxylate
CID 103109177
1-ethyl-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82207138
ethyl 1-(oxan-3-yl)-5-thiophen-2-yltriazole-4-carboxylate
CID 107137401
1-(2-propylsulfonylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 106729287
1-[2-(diethylamino)-2-oxoethyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 94942399
1-(carboxymethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82202307
1-(2-cyclopropylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645359
1-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645312
ethyl 5-methyl-2-thiophen-2-yl-1H-imidazole-4-carboxylate
CID 70858476
ethyl 1-(3-fluoropropyl)-5-phenyltriazole-4-carboxylate
CID 103104588

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-ethylsulfanylethyl)-5-thiophen-2-yltriazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-ethylsulfanylethyl)-5-thiophen-2-yltriazole-4-carboxylate (CID 102645461) is ethyl 1-(2-ethylsulfanylethyl)-5-thiophen-2-yltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-ethylsulfanylethyl)-5-thiophen-2-yltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-ethylsulfanylethyl)-5-thiophen-2-yltriazole-4-carboxylate is CCOC(=O)c1nnn(CCSCC)c1-c1cccs1.
What is the InChIKey of ethyl 1-(2-ethylsulfanylethyl)-5-thiophen-2-yltriazole-4-carboxylate?
The InChIKey is OIRATNWMMAXXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-3-18-13(17)11-12(10-6-5-8-20-10)16(15-14-11)7-9-19-4-2/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of ethyl 1-(2-ethylsulfanylethyl)-5-thiophen-2-yltriazole-4-carboxylate?
ethyl 1-(2-ethylsulfanylethyl)-5-thiophen-2-yltriazole-4-carboxylate has a molecular weight of 311.43 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-ethylsulfanylethyl)-5-thiophen-2-yltriazole-4-carboxylate is sourced from PubChem (CID 102645461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).