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

C9H10N4O2 — CID 63330089

IUPAC1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione
SMILESCn1cnnc1CCN1C(=O)C=CC1=O
InChIInChI=1S/C9H10N4O2/c1-12-6-10-11-7(12)4-5-13-8(14)2-3-9(13)15/h2-3,6H,4-5H2,1H3
InChIKeyIMSPCMJGUSHUKP-UHFFFAOYSA-N
MW206.21 g/mol
LogP-0.72
Rot. Bonds3

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

1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione (PubChem CID 63330089) has the molecular formula C9H10N4O2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione
PubChem CID63330089
Molecular FormulaC9H10N4O2
Molecular Weight206.21 g/mol
Exact Mass206.08
IUPAC Name1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione
SMILESCn1cnnc1CCN1C(=O)C=CC1=O
InChIInChI=1S/C9H10N4O2/c1-12-6-10-11-7(12)4-5-13-8(14)2-3-9(13)15/h2-3,6H,4-5H2,1H3
InChIKeyIMSPCMJGUSHUKP-UHFFFAOYSA-N
XLogP-0.72
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 5-0.72
H-Bond Donors ≤ 50
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 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione?
The IUPAC name of 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione (CID 63330089) is 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione is Cn1cnnc1CCN1C(=O)C=CC1=O.
What is the InChIKey of 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione?
The InChIKey is IMSPCMJGUSHUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2/c1-12-6-10-11-7(12)4-5-13-8(14)2-3-9(13)15/h2-3,6H,4-5H2,1H3.
What are the key properties of 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione?
1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione has a molecular weight of 206.21 g/mol, XLogP of -0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 63330089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).