2-[6-(5-deuterio-4-phenyltriazol-1-yl)hexyl]isoindole-1,3-dione

C22H22N4O2 — CID 102338449

IUPAC2-[6-(5-deuterio-4-phenyltriazol-1-yl)hexyl]isoindole-1,3-dione
SMILES[2H]c1c(-c2ccccc2)nnn1CCCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H22N4O2/c27-21-18-12-6-7-13-19(18)22(28)26(21)15-9-2-1-8-14-25-16-20(23-24-25)17-10-4-3-5-11-17/h3-7,10-13,16H,1-2,8-9,14-15H2/i16D
InChIKeyAPAUZHIETBHPTH-QNLPYAOMSA-N
MW375.45 g/mol
LogP3.80
Rot. Bonds8

About 2-[6-(5-deuterio-4-phenyltriazol-1-yl)hexyl]isoindole-1,3-dione

2-[6-(5-deuterio-4-phenyltriazol-1-yl)hexyl]isoindole-1,3-dione (PubChem CID 102338449) has the molecular formula C22H22N4O2 and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[6-(5-deuterio-4-phenyltriazol-1-yl)hexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-(5-deuterio-4-phenyltriazol-1-yl)hexyl]isoindole-1,3-dione
PubChem CID102338449
Molecular FormulaC22H22N4O2
Molecular Weight375.45 g/mol
Exact Mass375.18
IUPAC Name2-[6-(5-deuterio-4-phenyltriazol-1-yl)hexyl]isoindole-1,3-dione
SMILES[2H]c1c(-c2ccccc2)nnn1CCCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H22N4O2/c27-21-18-12-6-7-13-19(18)22(28)26(21)15-9-2-1-8-14-25-16-20(23-24-25)17-10-4-3-5-11-17/h3-7,10-13,16H,1-2,8-9,14-15H2/i16D
InChIKeyAPAUZHIETBHPTH-QNLPYAOMSA-N
XLogP3.80
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(5-deuterio-4-phenyltriazol-1-yl)hexyl]isoindole-1,3-dione?
The IUPAC name of 2-[6-(5-deuterio-4-phenyltriazol-1-yl)hexyl]isoindole-1,3-dione (CID 102338449) is 2-[6-(5-deuterio-4-phenyltriazol-1-yl)hexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-(5-deuterio-4-phenyltriazol-1-yl)hexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-(5-deuterio-4-phenyltriazol-1-yl)hexyl]isoindole-1,3-dione is [2H]c1c(-c2ccccc2)nnn1CCCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[6-(5-deuterio-4-phenyltriazol-1-yl)hexyl]isoindole-1,3-dione?
The InChIKey is APAUZHIETBHPTH-QNLPYAOMSA-N. The full InChI is InChI=1S/C22H22N4O2/c27-21-18-12-6-7-13-19(18)22(28)26(21)15-9-2-1-8-14-25-16-20(23-24-25)17-10-4-3-5-11-17/h3-7,10-13,16H,1-2,8-9,14-15H2/i16D.
What are the key properties of 2-[6-(5-deuterio-4-phenyltriazol-1-yl)hexyl]isoindole-1,3-dione?
2-[6-(5-deuterio-4-phenyltriazol-1-yl)hexyl]isoindole-1,3-dione has a molecular weight of 375.45 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(5-deuterio-4-phenyltriazol-1-yl)hexyl]isoindole-1,3-dione is sourced from PubChem (CID 102338449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).