2-[[5-deuterio-1-(4-methoxyphenyl)triazol-4-yl]methyl]isoindole-1,3-dione

C18H14N4O3 — CID 70674503

IUPAC2-[[5-deuterio-1-(4-methoxyphenyl)triazol-4-yl]methyl]isoindole-1,3-dione
SMILES[2H]c1c(CN2C(=O)c3ccccc3C2=O)nnn1-c1ccc(OC)cc1
InChIInChI=1S/C18H14N4O3/c1-25-14-8-6-13(7-9-14)22-11-12(19-20-22)10-21-17(23)15-4-2-3-5-16(15)18(21)24/h2-9,11H,10H2,1H3/i11D
InChIKeyTTWYTGALEGMSMV-WORMITQPSA-N
MW335.34 g/mol
LogP2.07
Rot. Bonds4

About 2-[[5-deuterio-1-(4-methoxyphenyl)triazol-4-yl]methyl]isoindole-1,3-dione

2-[[5-deuterio-1-(4-methoxyphenyl)triazol-4-yl]methyl]isoindole-1,3-dione (PubChem CID 70674503) has the molecular formula C18H14N4O3 and a molecular weight of 335.34 g/mol. Its IUPAC name is 2-[[5-deuterio-1-(4-methoxyphenyl)triazol-4-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[5-deuterio-1-(4-methoxyphenyl)triazol-4-yl]methyl]isoindole-1,3-dione
PubChem CID70674503
Molecular FormulaC18H14N4O3
Molecular Weight335.34 g/mol
Exact Mass335.11
IUPAC Name2-[[5-deuterio-1-(4-methoxyphenyl)triazol-4-yl]methyl]isoindole-1,3-dione
SMILES[2H]c1c(CN2C(=O)c3ccccc3C2=O)nnn1-c1ccc(OC)cc1
InChIInChI=1S/C18H14N4O3/c1-25-14-8-6-13(7-9-14)22-11-12(19-20-22)10-21-17(23)15-4-2-3-5-16(15)18(21)24/h2-9,11H,10H2,1H3/i11D
InChIKeyTTWYTGALEGMSMV-WORMITQPSA-N
XLogP2.07
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 52.07
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-[[5-deuterio-1-(4-methoxyphenyl)triazol-4-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[5-deuterio-1-(4-methoxyphenyl)triazol-4-yl]methyl]isoindole-1,3-dione (CID 70674503) is 2-[[5-deuterio-1-(4-methoxyphenyl)triazol-4-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[5-deuterio-1-(4-methoxyphenyl)triazol-4-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[5-deuterio-1-(4-methoxyphenyl)triazol-4-yl]methyl]isoindole-1,3-dione is [2H]c1c(CN2C(=O)c3ccccc3C2=O)nnn1-c1ccc(OC)cc1.
What is the InChIKey of 2-[[5-deuterio-1-(4-methoxyphenyl)triazol-4-yl]methyl]isoindole-1,3-dione?
The InChIKey is TTWYTGALEGMSMV-WORMITQPSA-N. The full InChI is InChI=1S/C18H14N4O3/c1-25-14-8-6-13(7-9-14)22-11-12(19-20-22)10-21-17(23)15-4-2-3-5-16(15)18(21)24/h2-9,11H,10H2,1H3/i11D.
What are the key properties of 2-[[5-deuterio-1-(4-methoxyphenyl)triazol-4-yl]methyl]isoindole-1,3-dione?
2-[[5-deuterio-1-(4-methoxyphenyl)triazol-4-yl]methyl]isoindole-1,3-dione has a molecular weight of 335.34 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-deuterio-1-(4-methoxyphenyl)triazol-4-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 70674503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).