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

C16H28N4O2 — CID 145076451

IUPACethane;1-[(1-pentyltriazol-4-yl)methyl]pyrrole-2,5-dione
SMILESCC.CC.CCCCCn1cc(CN2C(=O)C=CC2=O)nn1
InChIInChI=1S/C12H16N4O2.2C2H6/c1-2-3-4-7-15-8-10(13-14-15)9-16-11(17)5-6-12(16)18;2*1-2/h5-6,8H,2-4,7,9H2,1H3;2*1-2H3
InChIKeyPGTUVRDPKBLSRQ-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.95
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 145076451) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 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 CID145076451
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Nameethane;1-[(1-pentyltriazol-4-yl)methyl]pyrrole-2,5-dione
SMILESCC.CC.CCCCCn1cc(CN2C(=O)C=CC2=O)nn1
InChIInChI=1S/C12H16N4O2.2C2H6/c1-2-3-4-7-15-8-10(13-14-15)9-16-11(17)5-6-12(16)18;2*1-2/h5-6,8H,2-4,7,9H2,1H3;2*1-2H3
InChIKeyPGTUVRDPKBLSRQ-UHFFFAOYSA-N
XLogP2.95
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.95
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 145076451) 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.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 PGTUVRDPKBLSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2.2C2H6/c1-2-3-4-7-15-8-10(13-14-15)9-16-11(17)5-6-12(16)18;2*1-2/h5-6,8H,2-4,7,9H2,1H3;2*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 308.43 g/mol, XLogP of 2.95, 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 145076451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).