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

C19H16N4O3 — CID 134941621

IUPAC2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione
SMILESCOc1ccc(Cn2cc(CN3C(=O)c4ccccc4C3=O)nn2)cc1
InChIInChI=1S/C19H16N4O3/c1-26-15-8-6-13(7-9-15)10-22-11-14(20-21-22)12-23-18(24)16-4-2-3-5-17(16)19(23)25/h2-9,11H,10,12H2,1H3
InChIKeyFEVLECVJQIZLEU-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.13
Rot. Bonds5

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

2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione (PubChem CID 134941621) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione
PubChem CID134941621
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione
SMILESCOc1ccc(Cn2cc(CN3C(=O)c4ccccc4C3=O)nn2)cc1
InChIInChI=1S/C19H16N4O3/c1-26-15-8-6-13(7-9-15)10-22-11-14(20-21-22)12-23-18(24)16-4-2-3-5-17(16)19(23)25/h2-9,11H,10,12H2,1H3
InChIKeyFEVLECVJQIZLEU-UHFFFAOYSA-N
XLogP2.13
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione (CID 134941621) is 2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione is COc1ccc(Cn2cc(CN3C(=O)c4ccccc4C3=O)nn2)cc1.
What is the InChIKey of 2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione?
The InChIKey is FEVLECVJQIZLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3/c1-26-15-8-6-13(7-9-15)10-22-11-14(20-21-22)12-23-18(24)16-4-2-3-5-17(16)19(23)25/h2-9,11H,10,12H2,1H3.
What are the key properties of 2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione?
2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione has a molecular weight of 348.36 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 134941621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).