ethyl 5-(4-thiophen-3-ylphenyl)-2H-triazole-4-carboxylate

C15H13N3O2S — CID 169401570

IUPACethyl 5-(4-thiophen-3-ylphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C15H13N3O2S/c1-2-20-15(19)14-13(16-18-17-14)11-5-3-10(4-6-11)12-7-8-21-9-12/h3-9H,2H2,1H3,(H,16,17,18)
InChIKeyNLAFUHVWLWGSNK-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.38
Rot. Bonds4

About ethyl 5-(4-thiophen-3-ylphenyl)-2H-triazole-4-carboxylate

ethyl 5-(4-thiophen-3-ylphenyl)-2H-triazole-4-carboxylate (PubChem CID 169401570) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is ethyl 5-(4-thiophen-3-ylphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-thiophen-3-ylphenyl)-2H-triazole-4-carboxylate
PubChem CID169401570
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Nameethyl 5-(4-thiophen-3-ylphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C15H13N3O2S/c1-2-20-15(19)14-13(16-18-17-14)11-5-3-10(4-6-11)12-7-8-21-9-12/h3-9H,2H2,1H3,(H,16,17,18)
InChIKeyNLAFUHVWLWGSNK-UHFFFAOYSA-N
XLogP3.38
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate
CID 169398981
ethyl 5-(4-propanoyloxyphenyl)-2H-triazole-4-carboxylate
CID 169400606
ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate
CID 169399077
ethyl 5-[4-(diethylaminomethyl)phenyl]-2H-triazole-4-carboxylate
CID 169399671
3-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]propanoic acid
CID 169400571
5-thiophen-3-yl-2H-triazole-4-carboxylic acid
CID 121199559
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
ethyl 2-methyl-5-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 53271415
ethyl 5-[4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399278
ethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401523
ethyl 5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2H-triazole-4-carboxylate
CID 169401731
ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399097

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-thiophen-3-ylphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-thiophen-3-ylphenyl)-2H-triazole-4-carboxylate (CID 169401570) is ethyl 5-(4-thiophen-3-ylphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-thiophen-3-ylphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-thiophen-3-ylphenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(-c2ccsc2)cc1.
What is the InChIKey of ethyl 5-(4-thiophen-3-ylphenyl)-2H-triazole-4-carboxylate?
The InChIKey is NLAFUHVWLWGSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-2-20-15(19)14-13(16-18-17-14)11-5-3-10(4-6-11)12-7-8-21-9-12/h3-9H,2H2,1H3,(H,16,17,18).
What are the key properties of ethyl 5-(4-thiophen-3-ylphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(4-thiophen-3-ylphenyl)-2H-triazole-4-carboxylate has a molecular weight of 299.36 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-thiophen-3-ylphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).