2-[3,5-bis(4-hydroxyphenyl)-1,2,4-triazol-4-yl]isoindole-1,3-dione

C22H14N4O4 — CID 136912084

IUPAC2-[3,5-bis(4-hydroxyphenyl)-1,2,4-triazol-4-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1n1c(-c2ccc(O)cc2)nnc1-c1ccc(O)cc1
InChIInChI=1S/C22H14N4O4/c27-15-9-5-13(6-10-15)19-23-24-20(14-7-11-16(28)12-8-14)25(19)26-21(29)17-3-1-2-4-18(17)22(26)30/h1-12,27-28H
InChIKeyKHIJRSKGFYHJEQ-UHFFFAOYSA-N
MW398.38 g/mol
LogP2.96
Rot. Bonds3

About 2-[3,5-bis(4-hydroxyphenyl)-1,2,4-triazol-4-yl]isoindole-1,3-dione

2-[3,5-bis(4-hydroxyphenyl)-1,2,4-triazol-4-yl]isoindole-1,3-dione (PubChem CID 136912084) has the molecular formula C22H14N4O4 and a molecular weight of 398.38 g/mol. Its IUPAC name is 2-[3,5-bis(4-hydroxyphenyl)-1,2,4-triazol-4-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3,5-bis(4-hydroxyphenyl)-1,2,4-triazol-4-yl]isoindole-1,3-dione
PubChem CID136912084
Molecular FormulaC22H14N4O4
Molecular Weight398.38 g/mol
Exact Mass398.10
IUPAC Name2-[3,5-bis(4-hydroxyphenyl)-1,2,4-triazol-4-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1n1c(-c2ccc(O)cc2)nnc1-c1ccc(O)cc1
InChIInChI=1S/C22H14N4O4/c27-15-9-5-13(6-10-15)19-23-24-20(14-7-11-16(28)12-8-14)25(19)26-21(29)17-3-1-2-4-18(17)22(26)30/h1-12,27-28H
InChIKeyKHIJRSKGFYHJEQ-UHFFFAOYSA-N
XLogP2.96
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

anthracene-9,10-dione;benzene-1,4-diol
CID 70474233
dihydroxy(oxo)phosphanium;4-[2-(4-hydroxyphenyl)phenyl]phenol
CID 160747742
5,6-bis(4-hydroxyphenyl)acenaphthylene-1,2-dione
CID 174915841
2-[5-(4-hydroxyphenyl)tetrazol-1-yl]acetic acid
CID 135761962
2-hydroxyisoindole-1,3-dione
CID 66775726
4-[4-methyl-5-(1-methylindol-4-yl)-1,2,4-triazol-3-yl]phenol
CID 135427920
2-[3-(4-hydroxyphenyl)propyl]isoindole-1,3-dione
CID 58707349
2-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione
CID 14536961
2-[(6R)-3-(4-hydroxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
CID 135768019
2-(5-hydroxy-2-oxo-1H-imidazol-3-yl)isoindole-1,3-dione
CID 54093547
2-(2,4-dihydroxyphenyl)isoindole-1,3-dione
CID 168516422
CID 66974961
CID 66974961

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-hydroxyphenyl)-1,2,4-triazol-4-yl]isoindole-1,3-dione?
The IUPAC name of 2-[3,5-bis(4-hydroxyphenyl)-1,2,4-triazol-4-yl]isoindole-1,3-dione (CID 136912084) is 2-[3,5-bis(4-hydroxyphenyl)-1,2,4-triazol-4-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3,5-bis(4-hydroxyphenyl)-1,2,4-triazol-4-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[3,5-bis(4-hydroxyphenyl)-1,2,4-triazol-4-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1n1c(-c2ccc(O)cc2)nnc1-c1ccc(O)cc1.
What is the InChIKey of 2-[3,5-bis(4-hydroxyphenyl)-1,2,4-triazol-4-yl]isoindole-1,3-dione?
The InChIKey is KHIJRSKGFYHJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O4/c27-15-9-5-13(6-10-15)19-23-24-20(14-7-11-16(28)12-8-14)25(19)26-21(29)17-3-1-2-4-18(17)22(26)30/h1-12,27-28H.
What are the key properties of 2-[3,5-bis(4-hydroxyphenyl)-1,2,4-triazol-4-yl]isoindole-1,3-dione?
2-[3,5-bis(4-hydroxyphenyl)-1,2,4-triazol-4-yl]isoindole-1,3-dione has a molecular weight of 398.38 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-hydroxyphenyl)-1,2,4-triazol-4-yl]isoindole-1,3-dione is sourced from PubChem (CID 136912084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).