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

C10H12N4O2 — CID 64529940

IUPAC3,4-dimethyl-1-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(CCc2ncn[nH]2)C1=O
InChIInChI=1S/C10H12N4O2/c1-6-7(2)10(16)14(9(6)15)4-3-8-11-5-12-13-8/h5H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyKMCJWIFKKKZYLP-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.05
Rot. Bonds3

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

3,4-dimethyl-1-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione (PubChem CID 64529940) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is 3,4-dimethyl-1-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-dimethyl-1-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione
PubChem CID64529940
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name3,4-dimethyl-1-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(CCc2ncn[nH]2)C1=O
InChIInChI=1S/C10H12N4O2/c1-6-7(2)10(16)14(9(6)15)4-3-8-11-5-12-13-8/h5H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyKMCJWIFKKKZYLP-UHFFFAOYSA-N
XLogP0.05
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione?
The IUPAC name of 3,4-dimethyl-1-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione (CID 64529940) is 3,4-dimethyl-1-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione.
What is the SMILES notation for 3,4-dimethyl-1-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione?
The canonical SMILES for 3,4-dimethyl-1-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione is CC1=C(C)C(=O)N(CCc2ncn[nH]2)C1=O.
What is the InChIKey of 3,4-dimethyl-1-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione?
The InChIKey is KMCJWIFKKKZYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2/c1-6-7(2)10(16)14(9(6)15)4-3-8-11-5-12-13-8/h5H,3-4H2,1-2H3,(H,11,12,13).
What are the key properties of 3,4-dimethyl-1-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione?
3,4-dimethyl-1-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione has a molecular weight of 220.23 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 64529940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).