2-[[1-(1,4-dioxonaphthalen-2-yl)triazol-4-yl]methyl]isoindole-1,3-dione

C21H12N4O4 — CID 73351877

IUPAC2-[[1-(1,4-dioxonaphthalen-2-yl)triazol-4-yl]methyl]isoindole-1,3-dione
SMILESO=C1C=C(n2cc(CN3C(=O)c4ccccc4C3=O)nn2)C(=O)c2ccccc21
InChIInChI=1S/C21H12N4O4/c26-18-9-17(19(27)14-6-2-1-5-13(14)18)25-11-12(22-23-25)10-24-20(28)15-7-3-4-8-16(15)21(24)29/h1-9,11H,10H2
InChIKeyUAJQWCLINHYYJV-UHFFFAOYSA-N
MW384.35 g/mol
LogP1.99
Rot. Bonds3

About 2-[[1-(1,4-dioxonaphthalen-2-yl)triazol-4-yl]methyl]isoindole-1,3-dione

2-[[1-(1,4-dioxonaphthalen-2-yl)triazol-4-yl]methyl]isoindole-1,3-dione (PubChem CID 73351877) has the molecular formula C21H12N4O4 and a molecular weight of 384.35 g/mol. Its IUPAC name is 2-[[1-(1,4-dioxonaphthalen-2-yl)triazol-4-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[1-(1,4-dioxonaphthalen-2-yl)triazol-4-yl]methyl]isoindole-1,3-dione
PubChem CID73351877
Molecular FormulaC21H12N4O4
Molecular Weight384.35 g/mol
Exact Mass384.09
IUPAC Name2-[[1-(1,4-dioxonaphthalen-2-yl)triazol-4-yl]methyl]isoindole-1,3-dione
SMILESO=C1C=C(n2cc(CN3C(=O)c4ccccc4C3=O)nn2)C(=O)c2ccccc21
InChIInChI=1S/C21H12N4O4/c26-18-9-17(19(27)14-6-2-1-5-13(14)18)25-11-12(22-23-25)10-24-20(28)15-7-3-4-8-16(15)21(24)29/h1-9,11H,10H2
InChIKeyUAJQWCLINHYYJV-UHFFFAOYSA-N
XLogP1.99
TPSA102.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4-chloro-N-(1,4-dioxonaphthalen-2-yl)anilino)methyl]triazol-1-yl]naphthalene-1,4-dione
CID 118713717
2-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]isoindole-1,3-dione
CID 130302384
2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione
CID 134941621
2-(pyridazin-3-ylmethyl)isoindole-1,3-dione
CID 66630616
2-(imidazo[2,1-b][1,3]oxazol-6-ylmethyl)isoindole-1,3-dione
CID 177333947
2-[(1-propan-2-ylpyrazol-3-yl)methyl]isoindole-1,3-dione
CID 91969599
2-[N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione
CID 118713705
2-[3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propyl]isoindole-1,3-dione
CID 138967463
1-[4-(aminomethyl)triazol-1-yl]anthracene-9,10-dione
CID 82199246
2-[(5-chloropyrazin-2-yl)methyl]isoindole-1,3-dione
CID 103054453
potassium (2S)-2-[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propanoate
CID 102296107
2-[4-chloro-N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione
CID 118713700

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,4-dioxonaphthalen-2-yl)triazol-4-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[1-(1,4-dioxonaphthalen-2-yl)triazol-4-yl]methyl]isoindole-1,3-dione (CID 73351877) is 2-[[1-(1,4-dioxonaphthalen-2-yl)triazol-4-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[1-(1,4-dioxonaphthalen-2-yl)triazol-4-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[1-(1,4-dioxonaphthalen-2-yl)triazol-4-yl]methyl]isoindole-1,3-dione is O=C1C=C(n2cc(CN3C(=O)c4ccccc4C3=O)nn2)C(=O)c2ccccc21.
What is the InChIKey of 2-[[1-(1,4-dioxonaphthalen-2-yl)triazol-4-yl]methyl]isoindole-1,3-dione?
The InChIKey is UAJQWCLINHYYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N4O4/c26-18-9-17(19(27)14-6-2-1-5-13(14)18)25-11-12(22-23-25)10-24-20(28)15-7-3-4-8-16(15)21(24)29/h1-9,11H,10H2.
What are the key properties of 2-[[1-(1,4-dioxonaphthalen-2-yl)triazol-4-yl]methyl]isoindole-1,3-dione?
2-[[1-(1,4-dioxonaphthalen-2-yl)triazol-4-yl]methyl]isoindole-1,3-dione has a molecular weight of 384.35 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1,4-dioxonaphthalen-2-yl)triazol-4-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 73351877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).