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

C11H14N4O2 — CID 145076723

IUPAC1-[(1-butyltriazol-4-yl)methyl]pyrrole-2,5-dione
SMILESCCCCn1cc(CN2C(=O)C=CC2=O)nn1
InChIInChI=1S/C11H14N4O2/c1-2-3-6-14-7-9(12-13-14)8-15-10(16)4-5-11(15)17/h4-5,7H,2-3,6,8H2,1H3
InChIKeyFIBAYLWECFXRNT-UHFFFAOYSA-N
MW234.26 g/mol
LogP0.50
Rot. Bonds5

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

1-[(1-butyltriazol-4-yl)methyl]pyrrole-2,5-dione (PubChem CID 145076723) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 1-[(1-butyltriazol-4-yl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(1-butyltriazol-4-yl)methyl]pyrrole-2,5-dione
PubChem CID145076723
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name1-[(1-butyltriazol-4-yl)methyl]pyrrole-2,5-dione
SMILESCCCCn1cc(CN2C(=O)C=CC2=O)nn1
InChIInChI=1S/C11H14N4O2/c1-2-3-6-14-7-9(12-13-14)8-15-10(16)4-5-11(15)17/h4-5,7H,2-3,6,8H2,1H3
InChIKeyFIBAYLWECFXRNT-UHFFFAOYSA-N
XLogP0.50
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-butyltriazol-4-yl)methyl]pyrrole-2,5-dione?
The IUPAC name of 1-[(1-butyltriazol-4-yl)methyl]pyrrole-2,5-dione (CID 145076723) is 1-[(1-butyltriazol-4-yl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[(1-butyltriazol-4-yl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[(1-butyltriazol-4-yl)methyl]pyrrole-2,5-dione is CCCCn1cc(CN2C(=O)C=CC2=O)nn1.
What is the InChIKey of 1-[(1-butyltriazol-4-yl)methyl]pyrrole-2,5-dione?
The InChIKey is FIBAYLWECFXRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-2-3-6-14-7-9(12-13-14)8-15-10(16)4-5-11(15)17/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of 1-[(1-butyltriazol-4-yl)methyl]pyrrole-2,5-dione?
1-[(1-butyltriazol-4-yl)methyl]pyrrole-2,5-dione has a molecular weight of 234.26 g/mol, XLogP of 0.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butyltriazol-4-yl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 145076723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).