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

C10H12N4O2 — CID 60976860

IUPAC3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(C(C)c2nncn2C)C1=O
InChIInChI=1S/C10H12N4O2/c1-6-4-8(15)14(10(6)16)7(2)9-12-11-5-13(9)3/h4-5,7H,1-3H3
InChIKeyCLJMIUDJLKJBLS-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.19
Rot. Bonds2

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

3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione (PubChem CID 60976860) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is 3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione
PubChem CID60976860
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(C(C)c2nncn2C)C1=O
InChIInChI=1S/C10H12N4O2/c1-6-4-8(15)14(10(6)16)7(2)9-12-11-5-13(9)3/h4-5,7H,1-3H3
InChIKeyCLJMIUDJLKJBLS-UHFFFAOYSA-N
XLogP0.19
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylpent-2-enamide
CID 72154945
1-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2(1H)-one
CID 72865575
(Z)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylpent-2-enamide
CID 47036464
3-methyl-N-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]but-2-enamide
CID 56754470
3-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione
CID 60975649
1-[(4-Methyl-1,2,4-triazol-3-yl)methyl]pyrrole-2,5-dione
CID 60976708
3-Methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrole-2,5-dione
CID 60976709
1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione
CID 60976710
1-[2-(4-Methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione
CID 63330089
3-Methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione
CID 63330133
3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2,5-dione
CID 64530839
3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione
CID 64531038

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione (CID 60976860) is 3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione is CC1=CC(=O)N(C(C)c2nncn2C)C1=O.
What is the InChIKey of 3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione?
The InChIKey is CLJMIUDJLKJBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2/c1-6-4-8(15)14(10(6)16)7(2)9-12-11-5-13(9)3/h4-5,7H,1-3H3.
What are the key properties of 3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione?
3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione has a molecular weight of 220.23 g/mol, XLogP of 0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 60976860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).