2-[3-(4-pyrazin-2-yltriazol-1-yl)propyl]isoindole-1,3-dione

C17H14N6O2 — CID 167749505

IUPAC2-[3-(4-pyrazin-2-yltriazol-1-yl)propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCn1cc(-c2cnccn2)nn1
InChIInChI=1S/C17H14N6O2/c24-16-12-4-1-2-5-13(12)17(25)23(16)9-3-8-22-11-15(20-21-22)14-10-18-6-7-19-14/h1-2,4-7,10-11H,3,8-9H2
InChIKeyWBYBZDZRWGYCEF-UHFFFAOYSA-N
MW334.34 g/mol
LogP1.42
Rot. Bonds5

About 2-[3-(4-pyrazin-2-yltriazol-1-yl)propyl]isoindole-1,3-dione

2-[3-(4-pyrazin-2-yltriazol-1-yl)propyl]isoindole-1,3-dione (PubChem CID 167749505) has the molecular formula C17H14N6O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is 2-[3-(4-pyrazin-2-yltriazol-1-yl)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(4-pyrazin-2-yltriazol-1-yl)propyl]isoindole-1,3-dione
PubChem CID167749505
Molecular FormulaC17H14N6O2
Molecular Weight334.34 g/mol
Exact Mass334.12
IUPAC Name2-[3-(4-pyrazin-2-yltriazol-1-yl)propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCn1cc(-c2cnccn2)nn1
InChIInChI=1S/C17H14N6O2/c24-16-12-4-1-2-5-13(12)17(25)23(16)9-3-8-22-11-15(20-21-22)14-10-18-6-7-19-14/h1-2,4-7,10-11H,3,8-9H2
InChIKeyWBYBZDZRWGYCEF-UHFFFAOYSA-N
XLogP1.42
TPSA93.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(5-deuterio-4-phenyltriazol-1-yl)hexyl]isoindole-1,3-dione
CID 102338449
3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine
CID 86305870
2-(10-pyrazol-1-yldecyl)isoindole-1,3-dione
CID 14662149
2-[3-(5-pyridin-2-yltetrazol-1-yl)propyl]isoindole-1,3-dione
CID 53483400
4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid
CID 86305814
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propyl]isoindole-1,3-dione
CID 138967463
2-(10-pyridin-3-yldecyl)isoindole-1,3-dione
CID 11394426
CID 73212394
CID 73212394
2-(4-pyrazol-1-ylbutyl)isoindole-1,3-dione
CID 14662143
7-(4-pyridin-2-yltriazol-1-yl)heptan-2-one
CID 167561665
(2-phenylphenyl) 7-(4-pyridin-3-yltriazol-1-yl)heptanoate
CID 45483914

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-pyrazin-2-yltriazol-1-yl)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(4-pyrazin-2-yltriazol-1-yl)propyl]isoindole-1,3-dione (CID 167749505) is 2-[3-(4-pyrazin-2-yltriazol-1-yl)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(4-pyrazin-2-yltriazol-1-yl)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(4-pyrazin-2-yltriazol-1-yl)propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCn1cc(-c2cnccn2)nn1.
What is the InChIKey of 2-[3-(4-pyrazin-2-yltriazol-1-yl)propyl]isoindole-1,3-dione?
The InChIKey is WBYBZDZRWGYCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O2/c24-16-12-4-1-2-5-13(12)17(25)23(16)9-3-8-22-11-15(20-21-22)14-10-18-6-7-19-14/h1-2,4-7,10-11H,3,8-9H2.
What are the key properties of 2-[3-(4-pyrazin-2-yltriazol-1-yl)propyl]isoindole-1,3-dione?
2-[3-(4-pyrazin-2-yltriazol-1-yl)propyl]isoindole-1,3-dione has a molecular weight of 334.34 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-pyrazin-2-yltriazol-1-yl)propyl]isoindole-1,3-dione is sourced from PubChem (CID 167749505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).