ethyl 5-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-3-carboxylate

C13H10FN3O2S — CID 81104886

IUPACethyl 5-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(-c2cc3ccc(F)cc3s2)n1
InChIInChI=1S/C13H10FN3O2S/c1-2-19-13(18)12-15-11(16-17-12)10-5-7-3-4-8(14)6-9(7)20-10/h3-6H,2H2,1H3,(H,15,16,17)
InChIKeyGJULPCLSAGVPOM-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.00
Rot. Bonds3

About ethyl 5-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-3-carboxylate

ethyl 5-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-3-carboxylate (PubChem CID 81104886) has the molecular formula C13H10FN3O2S and a molecular weight of 291.31 g/mol. Its IUPAC name is ethyl 5-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-3-carboxylate
PubChem CID81104886
Molecular FormulaC13H10FN3O2S
Molecular Weight291.31 g/mol
Exact Mass291.05
IUPAC Nameethyl 5-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(-c2cc3ccc(F)cc3s2)n1
InChIInChI=1S/C13H10FN3O2S/c1-2-19-13(18)12-15-11(16-17-12)10-5-7-3-4-8(14)6-9(7)20-10/h3-6H,2H2,1H3,(H,15,16,17)
InChIKeyGJULPCLSAGVPOM-UHFFFAOYSA-N
XLogP3.00
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-3-carboxylate (CID 81104886) is ethyl 5-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(-c2cc3ccc(F)cc3s2)n1.
What is the InChIKey of ethyl 5-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is GJULPCLSAGVPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O2S/c1-2-19-13(18)12-15-11(16-17-12)10-5-7-3-4-8(14)6-9(7)20-10/h3-6H,2H2,1H3,(H,15,16,17).
What are the key properties of ethyl 5-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 291.31 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 81104886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).