ethyl 5-(7-fluoro-1-benzothiophen-6-yl)-2H-triazole-4-carboxylate

C13H10FN3O2S — CID 169401448

IUPACethyl 5-(7-fluoro-1-benzothiophen-6-yl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc2ccsc2c1F
InChIInChI=1S/C13H10FN3O2S/c1-2-19-13(18)11-10(15-17-16-11)8-4-3-7-5-6-20-12(7)9(8)14/h3-6H,2H2,1H3,(H,15,16,17)
InChIKeyFDVBKXVDCVXXCG-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.00
Rot. Bonds3

About ethyl 5-(7-fluoro-1-benzothiophen-6-yl)-2H-triazole-4-carboxylate

ethyl 5-(7-fluoro-1-benzothiophen-6-yl)-2H-triazole-4-carboxylate (PubChem CID 169401448) has the molecular formula C13H10FN3O2S and a molecular weight of 291.31 g/mol. Its IUPAC name is ethyl 5-(7-fluoro-1-benzothiophen-6-yl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(7-fluoro-1-benzothiophen-6-yl)-2H-triazole-4-carboxylate
PubChem CID169401448
Molecular FormulaC13H10FN3O2S
Molecular Weight291.31 g/mol
Exact Mass291.05
IUPAC Nameethyl 5-(7-fluoro-1-benzothiophen-6-yl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc2ccsc2c1F
InChIInChI=1S/C13H10FN3O2S/c1-2-19-13(18)11-10(15-17-16-11)8-4-3-7-5-6-20-12(7)9(8)14/h3-6H,2H2,1H3,(H,15,16,17)
InChIKeyFDVBKXVDCVXXCG-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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Related Compounds

ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate
CID 169401605
ethyl 5-(4-bromo-2-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169401842
ethyl 5-[4-bromo-2-(bromomethyl)-3-fluorophenyl]-2H-triazole-4-carboxylate
CID 169401838
ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
CID 169399029
ethyl 5-[3-(difluoromethoxy)-2-fluorophenyl]-2H-triazole-4-carboxylate
CID 169401402
ethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169399299
ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate
CID 169399200
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
ethyl 5-[2-(4-fluorophenoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399795
ethyl 5-[5-(4-fluorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate
CID 169401903
[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-fluorophenyl]-trifluoroboranuide
CID 169401874
ethyl 5-(4-fluoro-2-phenoxyphenyl)-2H-triazole-4-carboxylate
CID 169401950

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(7-fluoro-1-benzothiophen-6-yl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(7-fluoro-1-benzothiophen-6-yl)-2H-triazole-4-carboxylate (CID 169401448) is ethyl 5-(7-fluoro-1-benzothiophen-6-yl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(7-fluoro-1-benzothiophen-6-yl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(7-fluoro-1-benzothiophen-6-yl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc2ccsc2c1F.
What is the InChIKey of ethyl 5-(7-fluoro-1-benzothiophen-6-yl)-2H-triazole-4-carboxylate?
The InChIKey is FDVBKXVDCVXXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O2S/c1-2-19-13(18)11-10(15-17-16-11)8-4-3-7-5-6-20-12(7)9(8)14/h3-6H,2H2,1H3,(H,15,16,17).
What are the key properties of ethyl 5-(7-fluoro-1-benzothiophen-6-yl)-2H-triazole-4-carboxylate?
ethyl 5-(7-fluoro-1-benzothiophen-6-yl)-2H-triazole-4-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-(7-fluoro-1-benzothiophen-6-yl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).