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

C22H15N5O4 — CID 73346552

IUPAC2-[[4-[[(1,4-dioxonaphthalen-2-yl)amino]methyl]triazol-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1C=C(NCc2cn(CN3C(=O)c4ccccc4C3=O)nn2)C(=O)c2ccccc21
InChIInChI=1S/C22H15N5O4/c28-19-9-18(20(29)15-6-2-1-5-14(15)19)23-10-13-11-26(25-24-13)12-27-21(30)16-7-3-4-8-17(16)22(27)31/h1-9,11,23H,10,12H2
InChIKeyNMBYSNURAOTDCI-UHFFFAOYSA-N
MW413.39 g/mol
LogP1.58
Rot. Bonds5

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

2-[[4-[[(1,4-dioxonaphthalen-2-yl)amino]methyl]triazol-1-yl]methyl]isoindole-1,3-dione (PubChem CID 73346552) has the molecular formula C22H15N5O4 and a molecular weight of 413.39 g/mol. Its IUPAC name is 2-[[4-[[(1,4-dioxonaphthalen-2-yl)amino]methyl]triazol-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-[[(1,4-dioxonaphthalen-2-yl)amino]methyl]triazol-1-yl]methyl]isoindole-1,3-dione
PubChem CID73346552
Molecular FormulaC22H15N5O4
Molecular Weight413.39 g/mol
Exact Mass413.11
IUPAC Name2-[[4-[[(1,4-dioxonaphthalen-2-yl)amino]methyl]triazol-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1C=C(NCc2cn(CN3C(=O)c4ccccc4C3=O)nn2)C(=O)c2ccccc21
InChIInChI=1S/C22H15N5O4/c28-19-9-18(20(29)15-6-2-1-5-14(15)19)23-10-13-11-26(25-24-13)12-27-21(30)16-7-3-4-8-17(16)22(27)31/h1-9,11,23H,10,12H2
InChIKeyNMBYSNURAOTDCI-UHFFFAOYSA-N
XLogP1.58
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(1,4-dioxonaphthalen-2-yl)amino]methyl]triazol-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-[[(1,4-dioxonaphthalen-2-yl)amino]methyl]triazol-1-yl]methyl]isoindole-1,3-dione (CID 73346552) is 2-[[4-[[(1,4-dioxonaphthalen-2-yl)amino]methyl]triazol-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-[[(1,4-dioxonaphthalen-2-yl)amino]methyl]triazol-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-[[(1,4-dioxonaphthalen-2-yl)amino]methyl]triazol-1-yl]methyl]isoindole-1,3-dione is O=C1C=C(NCc2cn(CN3C(=O)c4ccccc4C3=O)nn2)C(=O)c2ccccc21.
What is the InChIKey of 2-[[4-[[(1,4-dioxonaphthalen-2-yl)amino]methyl]triazol-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is NMBYSNURAOTDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O4/c28-19-9-18(20(29)15-6-2-1-5-14(15)19)23-10-13-11-26(25-24-13)12-27-21(30)16-7-3-4-8-17(16)22(27)31/h1-9,11,23H,10,12H2.
What are the key properties of 2-[[4-[[(1,4-dioxonaphthalen-2-yl)amino]methyl]triazol-1-yl]methyl]isoindole-1,3-dione?
2-[[4-[[(1,4-dioxonaphthalen-2-yl)amino]methyl]triazol-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 413.39 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(1,4-dioxonaphthalen-2-yl)amino]methyl]triazol-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 73346552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).