ethyl 5-[2-(4-nitrophenyl)phenyl]-2H-triazole-4-carboxylate

C17H14N4O4 — CID 169401656

IUPACethyl 5-[2-(4-nitrophenyl)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccccc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N4O4/c1-2-25-17(22)16-15(18-20-19-16)14-6-4-3-5-13(14)11-7-9-12(10-8-11)21(23)24/h3-10H,2H2,1H3,(H,18,19,20)
InChIKeyALDAXOHNANILRN-UHFFFAOYSA-N
MW338.32 g/mol
LogP3.22
Rot. Bonds5

About ethyl 5-[2-(4-nitrophenyl)phenyl]-2H-triazole-4-carboxylate

ethyl 5-[2-(4-nitrophenyl)phenyl]-2H-triazole-4-carboxylate (PubChem CID 169401656) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is ethyl 5-[2-(4-nitrophenyl)phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(4-nitrophenyl)phenyl]-2H-triazole-4-carboxylate
PubChem CID169401656
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Nameethyl 5-[2-(4-nitrophenyl)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccccc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N4O4/c1-2-25-17(22)16-15(18-20-19-16)14-6-4-3-5-13(14)11-7-9-12(10-8-11)21(23)24/h3-10H,2H2,1H3,(H,18,19,20)
InChIKeyALDAXOHNANILRN-UHFFFAOYSA-N
XLogP3.22
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate
CID 169399207
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
2-chloro-5-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]benzoic acid
CID 169400270
ethyl 5-[5-nitro-2-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401461
4-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]-2-fluorobenzoic acid
CID 169400274
ethyl 5-(2,6-dichloro-4-nitrophenyl)-2H-triazole-4-carboxylate
CID 169401683
ethyl 5-(2-hydroxy-3,5-dinitrophenyl)-2H-triazole-4-carboxylate
CID 169400881
ethyl 5-(2-nitro-5-phenoxyphenyl)-2H-triazole-4-carboxylate
CID 169401347
ethyl 5-[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]-2H-triazole-4-carboxylate
CID 169401945
ethyl 4-chloro-3-(4-nitrophenyl)-1H-pyrazole-5-carboxylate
CID 626447
ethyl 2-(4-nitrophenyl)-5-propyl-1H-imidazole-4-carboxylate
CID 66572243
ethyl 5-[2-(2-chlorophenyl)sulfanylphenyl]-2H-triazole-4-carboxylate
CID 169400307

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(4-nitrophenyl)phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[2-(4-nitrophenyl)phenyl]-2H-triazole-4-carboxylate (CID 169401656) is ethyl 5-[2-(4-nitrophenyl)phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2-(4-nitrophenyl)phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2-(4-nitrophenyl)phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccccc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 5-[2-(4-nitrophenyl)phenyl]-2H-triazole-4-carboxylate?
The InChIKey is ALDAXOHNANILRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c1-2-25-17(22)16-15(18-20-19-16)14-6-4-3-5-13(14)11-7-9-12(10-8-11)21(23)24/h3-10H,2H2,1H3,(H,18,19,20).
What are the key properties of ethyl 5-[2-(4-nitrophenyl)phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[2-(4-nitrophenyl)phenyl]-2H-triazole-4-carboxylate has a molecular weight of 338.32 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(4-nitrophenyl)phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).