3,4-dimethyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione

C9H10N4O2 — CID 63267196

IUPAC3,4-dimethyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(Cc2ncn[nH]2)C1=O
InChIInChI=1S/C9H10N4O2/c1-5-6(2)9(15)13(8(5)14)3-7-10-4-11-12-7/h4H,3H2,1-2H3,(H,10,11,12)
InChIKeyBSTJMCKNPHGWFS-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.01
Rot. Bonds2

About 3,4-dimethyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione

3,4-dimethyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione (PubChem CID 63267196) has the molecular formula C9H10N4O2 and a molecular weight of 206.20 g/mol. Its IUPAC name is 3,4-dimethyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-dimethyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione
PubChem CID63267196
Molecular FormulaC9H10N4O2
Molecular Weight206.20 g/mol
Exact Mass206.08
IUPAC Name3,4-dimethyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(Cc2ncn[nH]2)C1=O
InChIInChI=1S/C9H10N4O2/c1-5-6(2)9(15)13(8(5)14)3-7-10-4-11-12-7/h4H,3H2,1-2H3,(H,10,11,12)
InChIKeyBSTJMCKNPHGWFS-UHFFFAOYSA-N
XLogP0.01
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.01
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-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3,4-dimethyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione (CID 63267196) is 3,4-dimethyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3,4-dimethyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3,4-dimethyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione is CC1=C(C)C(=O)N(Cc2ncn[nH]2)C1=O.
What is the InChIKey of 3,4-dimethyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione?
The InChIKey is BSTJMCKNPHGWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2/c1-5-6(2)9(15)13(8(5)14)3-7-10-4-11-12-7/h4H,3H2,1-2H3,(H,10,11,12).
What are the key properties of 3,4-dimethyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione?
3,4-dimethyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione has a molecular weight of 206.20 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 63267196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).