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

C14H22N4O2 — CID 145076719

IUPACethane;1-[(1-pentyltriazol-4-yl)methyl]pyrrole-2,5-dione
SMILESCC.CCCCCn1cc(CN2C(=O)C=CC2=O)nn1
InChIInChI=1S/C12H16N4O2.C2H6/c1-2-3-4-7-15-8-10(13-14-15)9-16-11(17)5-6-12(16)18;1-2/h5-6,8H,2-4,7,9H2,1H3;1-2H3
InChIKeyFQSCKZHZYLMYML-UHFFFAOYSA-N
MW278.36 g/mol
LogP1.92
Rot. Bonds6

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

ethane;1-[(1-pentyltriazol-4-yl)methyl]pyrrole-2,5-dione (PubChem CID 145076719) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is ethane;1-[(1-pentyltriazol-4-yl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Nameethane;1-[(1-pentyltriazol-4-yl)methyl]pyrrole-2,5-dione
PubChem CID145076719
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Nameethane;1-[(1-pentyltriazol-4-yl)methyl]pyrrole-2,5-dione
SMILESCC.CCCCCn1cc(CN2C(=O)C=CC2=O)nn1
InChIInChI=1S/C12H16N4O2.C2H6/c1-2-3-4-7-15-8-10(13-14-15)9-16-11(17)5-6-12(16)18;1-2/h5-6,8H,2-4,7,9H2,1H3;1-2H3
InChIKeyFQSCKZHZYLMYML-UHFFFAOYSA-N
XLogP1.92
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 51.92
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 ethane;1-[(1-pentyltriazol-4-yl)methyl]pyrrole-2,5-dione?
The IUPAC name of ethane;1-[(1-pentyltriazol-4-yl)methyl]pyrrole-2,5-dione (CID 145076719) is ethane;1-[(1-pentyltriazol-4-yl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for ethane;1-[(1-pentyltriazol-4-yl)methyl]pyrrole-2,5-dione?
The canonical SMILES for ethane;1-[(1-pentyltriazol-4-yl)methyl]pyrrole-2,5-dione is CC.CCCCCn1cc(CN2C(=O)C=CC2=O)nn1.
What is the InChIKey of ethane;1-[(1-pentyltriazol-4-yl)methyl]pyrrole-2,5-dione?
The InChIKey is FQSCKZHZYLMYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2.C2H6/c1-2-3-4-7-15-8-10(13-14-15)9-16-11(17)5-6-12(16)18;1-2/h5-6,8H,2-4,7,9H2,1H3;1-2H3.
What are the key properties of ethane;1-[(1-pentyltriazol-4-yl)methyl]pyrrole-2,5-dione?
ethane;1-[(1-pentyltriazol-4-yl)methyl]pyrrole-2,5-dione has a molecular weight of 278.36 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(1-pentyltriazol-4-yl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 145076719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).