1-(4-hydroxyphenyl)-2-[4-[(3-nitrophenoxy)methyl]triazol-1-yl]ethanone

C17H14N4O5 — CID 45480015

IUPAC1-(4-hydroxyphenyl)-2-[4-[(3-nitrophenoxy)methyl]triazol-1-yl]ethanone
SMILESO=C(Cn1cc(COc2cccc([N+](=O)[O-])c2)nn1)c1ccc(O)cc1
InChIInChI=1S/C17H14N4O5/c22-15-6-4-12(5-7-15)17(23)10-20-9-13(18-19-20)11-26-16-3-1-2-14(8-16)21(24)25/h1-9,22H,10-11H2
InChIKeyGIRAXBAARVVEKB-UHFFFAOYSA-N
MW354.32 g/mol
LogP2.35
Rot. Bonds7

About 1-(4-hydroxyphenyl)-2-[4-[(3-nitrophenoxy)methyl]triazol-1-yl]ethanone

1-(4-hydroxyphenyl)-2-[4-[(3-nitrophenoxy)methyl]triazol-1-yl]ethanone (PubChem CID 45480015) has the molecular formula C17H14N4O5 and a molecular weight of 354.32 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)-2-[4-[(3-nitrophenoxy)methyl]triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)-2-[4-[(3-nitrophenoxy)methyl]triazol-1-yl]ethanone
PubChem CID45480015
Molecular FormulaC17H14N4O5
Molecular Weight354.32 g/mol
Exact Mass354.10
IUPAC Name1-(4-hydroxyphenyl)-2-[4-[(3-nitrophenoxy)methyl]triazol-1-yl]ethanone
SMILESO=C(Cn1cc(COc2cccc([N+](=O)[O-])c2)nn1)c1ccc(O)cc1
InChIInChI=1S/C17H14N4O5/c22-15-6-4-12(5-7-15)17(23)10-20-9-13(18-19-20)11-26-16-3-1-2-14(8-16)21(24)25/h1-9,22H,10-11H2
InChIKeyGIRAXBAARVVEKB-UHFFFAOYSA-N
XLogP2.35
TPSA120.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)-2-[4-[(3-nitrophenoxy)methyl]triazol-1-yl]ethanone?
The IUPAC name of 1-(4-hydroxyphenyl)-2-[4-[(3-nitrophenoxy)methyl]triazol-1-yl]ethanone (CID 45480015) is 1-(4-hydroxyphenyl)-2-[4-[(3-nitrophenoxy)methyl]triazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-hydroxyphenyl)-2-[4-[(3-nitrophenoxy)methyl]triazol-1-yl]ethanone?
The canonical SMILES for 1-(4-hydroxyphenyl)-2-[4-[(3-nitrophenoxy)methyl]triazol-1-yl]ethanone is O=C(Cn1cc(COc2cccc([N+](=O)[O-])c2)nn1)c1ccc(O)cc1.
What is the InChIKey of 1-(4-hydroxyphenyl)-2-[4-[(3-nitrophenoxy)methyl]triazol-1-yl]ethanone?
The InChIKey is GIRAXBAARVVEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5/c22-15-6-4-12(5-7-15)17(23)10-20-9-13(18-19-20)11-26-16-3-1-2-14(8-16)21(24)25/h1-9,22H,10-11H2.
What are the key properties of 1-(4-hydroxyphenyl)-2-[4-[(3-nitrophenoxy)methyl]triazol-1-yl]ethanone?
1-(4-hydroxyphenyl)-2-[4-[(3-nitrophenoxy)methyl]triazol-1-yl]ethanone has a molecular weight of 354.32 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)-2-[4-[(3-nitrophenoxy)methyl]triazol-1-yl]ethanone is sourced from PubChem (CID 45480015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).