ethyl 1-methyl-5-(3-thiophen-2-ylpropyl)-1,2,4-triazole-3-carboxylate

C13H17N3O2S — CID 63382371

IUPACethyl 1-methyl-5-(3-thiophen-2-ylpropyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(CCCc2cccs2)n(C)n1
InChIInChI=1S/C13H17N3O2S/c1-3-18-13(17)12-14-11(16(2)15-12)8-4-6-10-7-5-9-19-10/h5,7,9H,3-4,6,8H2,1-2H3
InChIKeyKROYRQSDZJEXMD-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.23
Rot. Bonds6

About ethyl 1-methyl-5-(3-thiophen-2-ylpropyl)-1,2,4-triazole-3-carboxylate

ethyl 1-methyl-5-(3-thiophen-2-ylpropyl)-1,2,4-triazole-3-carboxylate (PubChem CID 63382371) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is ethyl 1-methyl-5-(3-thiophen-2-ylpropyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-(3-thiophen-2-ylpropyl)-1,2,4-triazole-3-carboxylate
PubChem CID63382371
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Nameethyl 1-methyl-5-(3-thiophen-2-ylpropyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(CCCc2cccs2)n(C)n1
InChIInChI=1S/C13H17N3O2S/c1-3-18-13(17)12-14-11(16(2)15-12)8-4-6-10-7-5-9-19-10/h5,7,9H,3-4,6,8H2,1-2H3
InChIKeyKROYRQSDZJEXMD-UHFFFAOYSA-N
XLogP2.23
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-methyl-5-(phenoxymethyl)-1,2,4-triazole-3-carboxylate
CID 55218772
ethyl 1,5-dimethyl-4-(thiophen-2-ylmethyl)pyrazole-3-carboxylate
CID 166101775
ethyl 1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazole-3-carboxylate
CID 112603918
ethyl 1-methyl-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]pyrazole-4-carboxylate
CID 116631787
methyl 1,3-dimethyl-4-(3-thiophen-2-ylpropanoylamino)pyrazole-5-carboxylate
CID 75358478
ethyl 4-(4-thiophen-2-ylbutylamino)benzoate
CID 13079679
ethyl 1-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole-3-carboxylate
CID 80739570
diethyl 2-[(E)-6-thiophen-2-ylhex-2-enyl]propanedioate
CID 15054086
ethyl 4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 134010901
diethyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3,4-dicarboxylate
CID 170871938
1-(2,5-dimethylpyrazol-3-yl)-3-thiophen-2-ylpropan-1-one
CID 105101493
1-(5-bromo-3-methyltriazol-4-yl)-4-thiophen-2-ylbutan-1-one
CID 106464403

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-(3-thiophen-2-ylpropyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-methyl-5-(3-thiophen-2-ylpropyl)-1,2,4-triazole-3-carboxylate (CID 63382371) is ethyl 1-methyl-5-(3-thiophen-2-ylpropyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-(3-thiophen-2-ylpropyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-(3-thiophen-2-ylpropyl)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(CCCc2cccs2)n(C)n1.
What is the InChIKey of ethyl 1-methyl-5-(3-thiophen-2-ylpropyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is KROYRQSDZJEXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-3-18-13(17)12-14-11(16(2)15-12)8-4-6-10-7-5-9-19-10/h5,7,9H,3-4,6,8H2,1-2H3.
What are the key properties of ethyl 1-methyl-5-(3-thiophen-2-ylpropyl)-1,2,4-triazole-3-carboxylate?
ethyl 1-methyl-5-(3-thiophen-2-ylpropyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 279.37 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-(3-thiophen-2-ylpropyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 63382371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).