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

C13H20N4O2 — CID 145076722

IUPAC1-[(1-butyltriazol-4-yl)methyl]pyrrole-2,5-dione;ethane
SMILESCC.CCCCn1cc(CN2C(=O)C=CC2=O)nn1
InChIInChI=1S/C11H14N4O2.C2H6/c1-2-3-6-14-7-9(12-13-14)8-15-10(16)4-5-11(15)17;1-2/h4-5,7H,2-3,6,8H2,1H3;1-2H3
InChIKeyXJDBTMHBTJPDQM-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.53
Rot. Bonds5

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

1-[(1-butyltriazol-4-yl)methyl]pyrrole-2,5-dione;ethane (PubChem CID 145076722) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 1-[(1-butyltriazol-4-yl)methyl]pyrrole-2,5-dione;ethane.

Molecular Properties

Compound Name1-[(1-butyltriazol-4-yl)methyl]pyrrole-2,5-dione;ethane
PubChem CID145076722
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name1-[(1-butyltriazol-4-yl)methyl]pyrrole-2,5-dione;ethane
SMILESCC.CCCCn1cc(CN2C(=O)C=CC2=O)nn1
InChIInChI=1S/C11H14N4O2.C2H6/c1-2-3-6-14-7-9(12-13-14)8-15-10(16)4-5-11(15)17;1-2/h4-5,7H,2-3,6,8H2,1H3;1-2H3
InChIKeyXJDBTMHBTJPDQM-UHFFFAOYSA-N
XLogP1.53
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.53
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;ethane?
The IUPAC name of 1-[(1-butyltriazol-4-yl)methyl]pyrrole-2,5-dione;ethane (CID 145076722) is 1-[(1-butyltriazol-4-yl)methyl]pyrrole-2,5-dione;ethane.
What is the SMILES notation for 1-[(1-butyltriazol-4-yl)methyl]pyrrole-2,5-dione;ethane?
The canonical SMILES for 1-[(1-butyltriazol-4-yl)methyl]pyrrole-2,5-dione;ethane is CC.CCCCn1cc(CN2C(=O)C=CC2=O)nn1.
What is the InChIKey of 1-[(1-butyltriazol-4-yl)methyl]pyrrole-2,5-dione;ethane?
The InChIKey is XJDBTMHBTJPDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2.C2H6/c1-2-3-6-14-7-9(12-13-14)8-15-10(16)4-5-11(15)17;1-2/h4-5,7H,2-3,6,8H2,1H3;1-2H3.
What are the key properties of 1-[(1-butyltriazol-4-yl)methyl]pyrrole-2,5-dione;ethane?
1-[(1-butyltriazol-4-yl)methyl]pyrrole-2,5-dione;ethane has a molecular weight of 264.33 g/mol, XLogP of 1.53, 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;ethane is sourced from PubChem (CID 145076722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).