ethyl 1-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole-3-carboxylate

C12H11N3O2S2 — CID 80739570

IUPACethyl 1-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2cc3sccc3s2)n(C)n1
InChIInChI=1S/C12H11N3O2S2/c1-3-17-12(16)10-13-11(15(2)14-10)9-6-8-7(19-9)4-5-18-8/h4-6H,3H2,1-2H3
InChIKeyTUATYHVQZNNLJY-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.93
Rot. Bonds3

About ethyl 1-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole-3-carboxylate

ethyl 1-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole-3-carboxylate (PubChem CID 80739570) has the molecular formula C12H11N3O2S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is ethyl 1-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole-3-carboxylate
PubChem CID80739570
Molecular FormulaC12H11N3O2S2
Molecular Weight293.37 g/mol
Exact Mass293.03
IUPAC Nameethyl 1-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2cc3sccc3s2)n(C)n1
InChIInChI=1S/C12H11N3O2S2/c1-3-17-12(16)10-13-11(15(2)14-10)9-6-8-7(19-9)4-5-18-8/h4-6H,3H2,1-2H3
InChIKeyTUATYHVQZNNLJY-UHFFFAOYSA-N
XLogP2.93
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole-3-carboxylate (CID 80739570) is ethyl 1-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(-c2cc3sccc3s2)n(C)n1.
What is the InChIKey of ethyl 1-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole-3-carboxylate?
The InChIKey is TUATYHVQZNNLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S2/c1-3-17-12(16)10-13-11(15(2)14-10)9-6-8-7(19-9)4-5-18-8/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 1-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole-3-carboxylate?
ethyl 1-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole-3-carboxylate has a molecular weight of 293.37 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 80739570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).