1-[(1-pentyltriazol-4-yl)methyl]pyrrole-2,5-dione

C12H16N4O2 — CID 121327483

IUPAC1-[(1-pentyltriazol-4-yl)methyl]pyrrole-2,5-dione
SMILESCCCCCn1cc(CN2C(=O)C=CC2=O)nn1
InChIInChI=1S/C12H16N4O2/c1-2-3-4-7-15-8-10(13-14-15)9-16-11(17)5-6-12(16)18/h5-6,8H,2-4,7,9H2,1H3
InChIKeyBPIXFPZURYEKLK-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.89
Rot. Bonds6

About 1-[(1-pentyltriazol-4-yl)methyl]pyrrole-2,5-dione

1-[(1-pentyltriazol-4-yl)methyl]pyrrole-2,5-dione (PubChem CID 121327483) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-[(1-pentyltriazol-4-yl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(1-pentyltriazol-4-yl)methyl]pyrrole-2,5-dione
PubChem CID121327483
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name1-[(1-pentyltriazol-4-yl)methyl]pyrrole-2,5-dione
SMILESCCCCCn1cc(CN2C(=O)C=CC2=O)nn1
InChIInChI=1S/C12H16N4O2/c1-2-3-4-7-15-8-10(13-14-15)9-16-11(17)5-6-12(16)18/h5-6,8H,2-4,7,9H2,1H3
InChIKeyBPIXFPZURYEKLK-UHFFFAOYSA-N
XLogP0.89
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.89
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 1-[(1-pentyltriazol-4-yl)methyl]pyrrole-2,5-dione?
The IUPAC name of 1-[(1-pentyltriazol-4-yl)methyl]pyrrole-2,5-dione (CID 121327483) is 1-[(1-pentyltriazol-4-yl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[(1-pentyltriazol-4-yl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[(1-pentyltriazol-4-yl)methyl]pyrrole-2,5-dione is CCCCCn1cc(CN2C(=O)C=CC2=O)nn1.
What is the InChIKey of 1-[(1-pentyltriazol-4-yl)methyl]pyrrole-2,5-dione?
The InChIKey is BPIXFPZURYEKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-2-3-4-7-15-8-10(13-14-15)9-16-11(17)5-6-12(16)18/h5-6,8H,2-4,7,9H2,1H3.
What are the key properties of 1-[(1-pentyltriazol-4-yl)methyl]pyrrole-2,5-dione?
1-[(1-pentyltriazol-4-yl)methyl]pyrrole-2,5-dione has a molecular weight of 248.29 g/mol, XLogP of 0.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-pentyltriazol-4-yl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 121327483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).