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

C18H16N4O5 — CID 45480027

IUPAC1-(4-hydroxyphenyl)-2-[4-[(3-methyl-4-nitrophenoxy)methyl]triazol-1-yl]ethanone
SMILESCc1cc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O5/c1-12-8-16(6-7-17(12)22(25)26)27-11-14-9-21(20-19-14)10-18(24)13-2-4-15(23)5-3-13/h2-9,23H,10-11H2,1H3
InChIKeyPWOFWKKNVCUABH-UHFFFAOYSA-N
MW368.35 g/mol
LogP2.66
Rot. Bonds7

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

1-(4-hydroxyphenyl)-2-[4-[(3-methyl-4-nitrophenoxy)methyl]triazol-1-yl]ethanone (PubChem CID 45480027) has the molecular formula C18H16N4O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)-2-[4-[(3-methyl-4-nitrophenoxy)methyl]triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)-2-[4-[(3-methyl-4-nitrophenoxy)methyl]triazol-1-yl]ethanone
PubChem CID45480027
Molecular FormulaC18H16N4O5
Molecular Weight368.35 g/mol
Exact Mass368.11
IUPAC Name1-(4-hydroxyphenyl)-2-[4-[(3-methyl-4-nitrophenoxy)methyl]triazol-1-yl]ethanone
SMILESCc1cc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O5/c1-12-8-16(6-7-17(12)22(25)26)27-11-14-9-21(20-19-14)10-18(24)13-2-4-15(23)5-3-13/h2-9,23H,10-11H2,1H3
InChIKeyPWOFWKKNVCUABH-UHFFFAOYSA-N
XLogP2.66
TPSA120.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.66
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-methyl-4-nitrophenoxy)methyl]triazol-1-yl]ethanone?
The IUPAC name of 1-(4-hydroxyphenyl)-2-[4-[(3-methyl-4-nitrophenoxy)methyl]triazol-1-yl]ethanone (CID 45480027) is 1-(4-hydroxyphenyl)-2-[4-[(3-methyl-4-nitrophenoxy)methyl]triazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-hydroxyphenyl)-2-[4-[(3-methyl-4-nitrophenoxy)methyl]triazol-1-yl]ethanone?
The canonical SMILES for 1-(4-hydroxyphenyl)-2-[4-[(3-methyl-4-nitrophenoxy)methyl]triazol-1-yl]ethanone is Cc1cc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(4-hydroxyphenyl)-2-[4-[(3-methyl-4-nitrophenoxy)methyl]triazol-1-yl]ethanone?
The InChIKey is PWOFWKKNVCUABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5/c1-12-8-16(6-7-17(12)22(25)26)27-11-14-9-21(20-19-14)10-18(24)13-2-4-15(23)5-3-13/h2-9,23H,10-11H2,1H3.
What are the key properties of 1-(4-hydroxyphenyl)-2-[4-[(3-methyl-4-nitrophenoxy)methyl]triazol-1-yl]ethanone?
1-(4-hydroxyphenyl)-2-[4-[(3-methyl-4-nitrophenoxy)methyl]triazol-1-yl]ethanone has a molecular weight of 368.35 g/mol, XLogP of 2.66, 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-methyl-4-nitrophenoxy)methyl]triazol-1-yl]ethanone is sourced from PubChem (CID 45480027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).