3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione

C10H12N4O2 — CID 63330133

IUPAC3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(CCc2nncn2C)C1=O
InChIInChI=1S/C10H12N4O2/c1-7-5-9(15)14(10(7)16)4-3-8-12-11-6-13(8)2/h5-6H,3-4H2,1-2H3
InChIKeySXUHSMWEXOTCIG-UHFFFAOYSA-N
MW220.23 g/mol
LogP-0.33
Rot. Bonds3

About 3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione

3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione (PubChem CID 63330133) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is 3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione
PubChem CID63330133
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(CCc2nncn2C)C1=O
InChIInChI=1S/C10H12N4O2/c1-7-5-9(15)14(10(7)16)4-3-8-12-11-6-13(8)2/h5-6H,3-4H2,1-2H3
InChIKeySXUHSMWEXOTCIG-UHFFFAOYSA-N
XLogP-0.33
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 5-0.33
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 3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione (CID 63330133) is 3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione is CC1=CC(=O)N(CCc2nncn2C)C1=O.
What is the InChIKey of 3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione?
The InChIKey is SXUHSMWEXOTCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2/c1-7-5-9(15)14(10(7)16)4-3-8-12-11-6-13(8)2/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione?
3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione has a molecular weight of 220.23 g/mol, XLogP of -0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 63330133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).