ethyl 1-(4-hydroxy-5-methoxycarbonylthiophen-2-yl)-5-methyltriazole-4-carboxylate

C12H13N3O5S — CID 54695623

IUPACethyl 1-(4-hydroxy-5-methoxycarbonylthiophen-2-yl)-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2cc(O)c(C(=O)OC)s2)c1C
InChIInChI=1S/C12H13N3O5S/c1-4-20-11(17)9-6(2)15(14-13-9)8-5-7(16)10(21-8)12(18)19-3/h5,16H,4H2,1-3H3
InChIKeyMYWJNYHCLAPHNI-UHFFFAOYSA-N
MW311.32 g/mol
LogP1.31
Rot. Bonds4

About ethyl 1-(4-hydroxy-5-methoxycarbonylthiophen-2-yl)-5-methyltriazole-4-carboxylate

ethyl 1-(4-hydroxy-5-methoxycarbonylthiophen-2-yl)-5-methyltriazole-4-carboxylate (PubChem CID 54695623) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is ethyl 1-(4-hydroxy-5-methoxycarbonylthiophen-2-yl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-hydroxy-5-methoxycarbonylthiophen-2-yl)-5-methyltriazole-4-carboxylate
PubChem CID54695623
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC Nameethyl 1-(4-hydroxy-5-methoxycarbonylthiophen-2-yl)-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2cc(O)c(C(=O)OC)s2)c1C
InChIInChI=1S/C12H13N3O5S/c1-4-20-11(17)9-6(2)15(14-13-9)8-5-7(16)10(21-8)12(18)19-3/h5,16H,4H2,1-3H3
InChIKeyMYWJNYHCLAPHNI-UHFFFAOYSA-N
XLogP1.31
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-hydroxy-5-methoxycarbonylthiophen-2-yl)-5-methyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-hydroxy-5-methoxycarbonylthiophen-2-yl)-5-methyltriazole-4-carboxylate (CID 54695623) is ethyl 1-(4-hydroxy-5-methoxycarbonylthiophen-2-yl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-hydroxy-5-methoxycarbonylthiophen-2-yl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-hydroxy-5-methoxycarbonylthiophen-2-yl)-5-methyltriazole-4-carboxylate is CCOC(=O)c1nnn(-c2cc(O)c(C(=O)OC)s2)c1C.
What is the InChIKey of ethyl 1-(4-hydroxy-5-methoxycarbonylthiophen-2-yl)-5-methyltriazole-4-carboxylate?
The InChIKey is MYWJNYHCLAPHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5S/c1-4-20-11(17)9-6(2)15(14-13-9)8-5-7(16)10(21-8)12(18)19-3/h5,16H,4H2,1-3H3.
What are the key properties of ethyl 1-(4-hydroxy-5-methoxycarbonylthiophen-2-yl)-5-methyltriazole-4-carboxylate?
ethyl 1-(4-hydroxy-5-methoxycarbonylthiophen-2-yl)-5-methyltriazole-4-carboxylate has a molecular weight of 311.32 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-hydroxy-5-methoxycarbonylthiophen-2-yl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 54695623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).