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

C11H14N4O2 — CID 64531334

IUPAC3,4-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(CCCc2ncn[nH]2)C1=O
InChIInChI=1S/C11H14N4O2/c1-7-8(2)11(17)15(10(7)16)5-3-4-9-12-6-13-14-9/h6H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyDJPAWMLLNQVPEH-UHFFFAOYSA-N
MW234.26 g/mol
LogP0.44
Rot. Bonds4

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

3,4-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2,5-dione (PubChem CID 64531334) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 3,4-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2,5-dione
PubChem CID64531334
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name3,4-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(CCCc2ncn[nH]2)C1=O
InChIInChI=1S/C11H14N4O2/c1-7-8(2)11(17)15(10(7)16)5-3-4-9-12-6-13-14-9/h6H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyDJPAWMLLNQVPEH-UHFFFAOYSA-N
XLogP0.44
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.44
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-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2,5-dione?
The IUPAC name of 3,4-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2,5-dione (CID 64531334) is 3,4-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2,5-dione.
What is the SMILES notation for 3,4-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2,5-dione?
The canonical SMILES for 3,4-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2,5-dione is CC1=C(C)C(=O)N(CCCc2ncn[nH]2)C1=O.
What is the InChIKey of 3,4-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2,5-dione?
The InChIKey is DJPAWMLLNQVPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-7-8(2)11(17)15(10(7)16)5-3-4-9-12-6-13-14-9/h6H,3-5H2,1-2H3,(H,12,13,14).
What are the key properties of 3,4-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2,5-dione?
3,4-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2,5-dione has a molecular weight of 234.26 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2,5-dione is sourced from PubChem (CID 64531334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).