3-methyl-1-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4-[(Z)-prop-1-enyl]pyrrole-2,5-dione

C12H12N4O3 — CID 137214840

IUPAC3-methyl-1-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4-[(Z)-prop-1-enyl]pyrrole-2,5-dione
SMILESC/C=C\C1=C(C)C(=O)N(Cc2nnc[nH]c2=O)C1=O
InChIInChI=1S/C12H12N4O3/c1-3-4-8-7(2)11(18)16(12(8)19)5-9-10(17)13-6-14-15-9/h3-4,6H,5H2,1-2H3,(H,13,14,17)/b4-3-
InChIKeyLFEZXLFXGYUPGG-ARJAWSKDSA-N
MW260.25 g/mol
LogP-0.07
Rot. Bonds3

About 3-methyl-1-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4-[(Z)-prop-1-enyl]pyrrole-2,5-dione

3-methyl-1-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4-[(Z)-prop-1-enyl]pyrrole-2,5-dione (PubChem CID 137214840) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 3-methyl-1-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4-[(Z)-prop-1-enyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4-[(Z)-prop-1-enyl]pyrrole-2,5-dione
PubChem CID137214840
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name3-methyl-1-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4-[(Z)-prop-1-enyl]pyrrole-2,5-dione
SMILESC/C=C\C1=C(C)C(=O)N(Cc2nnc[nH]c2=O)C1=O
InChIInChI=1S/C12H12N4O3/c1-3-4-8-7(2)11(18)16(12(8)19)5-9-10(17)13-6-14-15-9/h3-4,6H,5H2,1-2H3,(H,13,14,17)/b4-3-
InChIKeyLFEZXLFXGYUPGG-ARJAWSKDSA-N
XLogP-0.07
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
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-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4-[(Z)-prop-1-enyl]pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4-[(Z)-prop-1-enyl]pyrrole-2,5-dione (CID 137214840) is 3-methyl-1-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4-[(Z)-prop-1-enyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4-[(Z)-prop-1-enyl]pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4-[(Z)-prop-1-enyl]pyrrole-2,5-dione is C/C=C\C1=C(C)C(=O)N(Cc2nnc[nH]c2=O)C1=O.
What is the InChIKey of 3-methyl-1-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4-[(Z)-prop-1-enyl]pyrrole-2,5-dione?
The InChIKey is LFEZXLFXGYUPGG-ARJAWSKDSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-3-4-8-7(2)11(18)16(12(8)19)5-9-10(17)13-6-14-15-9/h3-4,6H,5H2,1-2H3,(H,13,14,17)/b4-3-.
What are the key properties of 3-methyl-1-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4-[(Z)-prop-1-enyl]pyrrole-2,5-dione?
3-methyl-1-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4-[(Z)-prop-1-enyl]pyrrole-2,5-dione has a molecular weight of 260.25 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4-[(Z)-prop-1-enyl]pyrrole-2,5-dione is sourced from PubChem (CID 137214840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).