ethyl 5-(2-nitro-5-phenoxyphenyl)-2H-triazole-4-carboxylate

C17H14N4O5 — CID 169401347

IUPACethyl 5-(2-nitro-5-phenoxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(Oc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H14N4O5/c1-2-25-17(22)16-15(18-20-19-16)13-10-12(8-9-14(13)21(23)24)26-11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H,18,19,20)
InChIKeyCLOFCVOIJDMNRD-UHFFFAOYSA-N
MW354.32 g/mol
LogP3.35
Rot. Bonds6

About ethyl 5-(2-nitro-5-phenoxyphenyl)-2H-triazole-4-carboxylate

ethyl 5-(2-nitro-5-phenoxyphenyl)-2H-triazole-4-carboxylate (PubChem CID 169401347) has the molecular formula C17H14N4O5 and a molecular weight of 354.32 g/mol. Its IUPAC name is ethyl 5-(2-nitro-5-phenoxyphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-nitro-5-phenoxyphenyl)-2H-triazole-4-carboxylate
PubChem CID169401347
Molecular FormulaC17H14N4O5
Molecular Weight354.32 g/mol
Exact Mass354.10
IUPAC Nameethyl 5-(2-nitro-5-phenoxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(Oc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H14N4O5/c1-2-25-17(22)16-15(18-20-19-16)13-10-12(8-9-14(13)21(23)24)26-11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H,18,19,20)
InChIKeyCLOFCVOIJDMNRD-UHFFFAOYSA-N
XLogP3.35
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-fluoro-2-phenoxyphenyl)-2H-triazole-4-carboxylate
CID 169401950
ethyl 5-(2-hydroxy-3,5-dinitrophenyl)-2H-triazole-4-carboxylate
CID 169400881
ethyl 5-[2-(4-fluorophenoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399795
ethyl 5-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate
CID 169399207
ethyl 5-[2-(3-tert-butylphenoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401331
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
2-[3-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid
CID 169400608
ethyl 5-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
CID 169400019
ethyl 5-[5-nitro-2-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401461
ethyl 5-(2,6-dichloro-4-nitrophenyl)-2H-triazole-4-carboxylate
CID 169401683
2-chloro-5-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]benzoic acid
CID 169400270
ethyl 5-[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]-2H-triazole-4-carboxylate
CID 169401945

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-nitro-5-phenoxyphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-nitro-5-phenoxyphenyl)-2H-triazole-4-carboxylate (CID 169401347) is ethyl 5-(2-nitro-5-phenoxyphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-nitro-5-phenoxyphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-nitro-5-phenoxyphenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cc(Oc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 5-(2-nitro-5-phenoxyphenyl)-2H-triazole-4-carboxylate?
The InChIKey is CLOFCVOIJDMNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5/c1-2-25-17(22)16-15(18-20-19-16)13-10-12(8-9-14(13)21(23)24)26-11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H,18,19,20).
What are the key properties of ethyl 5-(2-nitro-5-phenoxyphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(2-nitro-5-phenoxyphenyl)-2H-triazole-4-carboxylate has a molecular weight of 354.32 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-nitro-5-phenoxyphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).