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

C15H21N3O2S — CID 102645463

IUPACethyl 1-(2-ethylbutyl)-5-thiophen-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(CC)CC)c1-c1cccs1
InChIInChI=1S/C15H21N3O2S/c1-4-11(5-2)10-18-14(12-8-7-9-21-12)13(16-17-18)15(19)20-6-3/h7-9,11H,4-6,10H2,1-3H3
InChIKeyAFQSSEABEQMOBW-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.62
Rot. Bonds7

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

ethyl 1-(2-ethylbutyl)-5-thiophen-2-yltriazole-4-carboxylate (PubChem CID 102645463) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is ethyl 1-(2-ethylbutyl)-5-thiophen-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-ethylbutyl)-5-thiophen-2-yltriazole-4-carboxylate
PubChem CID102645463
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Nameethyl 1-(2-ethylbutyl)-5-thiophen-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(CC)CC)c1-c1cccs1
InChIInChI=1S/C15H21N3O2S/c1-4-11(5-2)10-18-14(12-8-7-9-21-12)13(16-17-18)15(19)20-6-3/h7-9,11H,4-6,10H2,1-3H3
InChIKeyAFQSSEABEQMOBW-UHFFFAOYSA-N
XLogP3.62
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(4-methylpentyl)-5-thiophen-2-yltriazole-4-carboxylate
CID 102645488
ethyl 1-(2-ethylsulfanylethyl)-5-thiophen-2-yltriazole-4-carboxylate
CID 102645461
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-(diethylamino)-2-oxoethyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 94942399
1-(carboxymethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82202307
ethyl 1-(2,2-difluoroethyl)-5-(4-fluorophenyl)triazole-4-carboxylate
CID 103105468
ethyl 5-methyl-2-thiophen-2-yl-1H-imidazole-4-carboxylate
CID 70858476
ethyl 1-[(3aR,4S,6R,6aR)-4-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-5-thiophen-2-yltriazole-4-carboxylate
CID 90235524
ethyl 4-thiophen-2-yl-1,3-thiazole-2-carboxylate
CID 22009789
5-(4-aminophenyl)-1-(2-ethylbutyl)triazole-4-carboxylic acid
CID 102642998
1-(2-propylsulfonylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 106729287

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-ethylbutyl)-5-thiophen-2-yltriazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-ethylbutyl)-5-thiophen-2-yltriazole-4-carboxylate (CID 102645463) is ethyl 1-(2-ethylbutyl)-5-thiophen-2-yltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-ethylbutyl)-5-thiophen-2-yltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-ethylbutyl)-5-thiophen-2-yltriazole-4-carboxylate is CCOC(=O)c1nnn(CC(CC)CC)c1-c1cccs1.
What is the InChIKey of ethyl 1-(2-ethylbutyl)-5-thiophen-2-yltriazole-4-carboxylate?
The InChIKey is AFQSSEABEQMOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-4-11(5-2)10-18-14(12-8-7-9-21-12)13(16-17-18)15(19)20-6-3/h7-9,11H,4-6,10H2,1-3H3.
What are the key properties of ethyl 1-(2-ethylbutyl)-5-thiophen-2-yltriazole-4-carboxylate?
ethyl 1-(2-ethylbutyl)-5-thiophen-2-yltriazole-4-carboxylate has a molecular weight of 307.42 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-ethylbutyl)-5-thiophen-2-yltriazole-4-carboxylate is sourced from PubChem (CID 102645463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).