4-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3,5-dione

C11H7N3O3 — CID 53307779

IUPAC4-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3,5-dione
SMILESC#CCOc1ccc(N2C(=O)N=NC2=O)cc1
InChIInChI=1S/C11H7N3O3/c1-2-7-17-9-5-3-8(4-6-9)14-10(15)12-13-11(14)16/h1,3-6H,7H2
InChIKeyYZGYJOCPDQNZTH-UHFFFAOYSA-N
MW229.19 g/mol
LogP2.21
Rot. Bonds3

About 4-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3,5-dione

4-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3,5-dione (PubChem CID 53307779) has the molecular formula C11H7N3O3 and a molecular weight of 229.19 g/mol. Its IUPAC name is 4-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3,5-dione.

Molecular Properties

Compound Name4-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3,5-dione
PubChem CID53307779
Molecular FormulaC11H7N3O3
Molecular Weight229.19 g/mol
Exact Mass229.05
IUPAC Name4-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3,5-dione
SMILESC#CCOc1ccc(N2C(=O)N=NC2=O)cc1
InChIInChI=1S/C11H7N3O3/c1-2-7-17-9-5-3-8(4-6-9)14-10(15)12-13-11(14)16/h1,3-6H,7H2
InChIKeyYZGYJOCPDQNZTH-UHFFFAOYSA-N
XLogP2.21
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3,5-dione?
The IUPAC name of 4-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3,5-dione (CID 53307779) is 4-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3,5-dione.
What is the SMILES notation for 4-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3,5-dione?
The canonical SMILES for 4-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3,5-dione is C#CCOc1ccc(N2C(=O)N=NC2=O)cc1.
What is the InChIKey of 4-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3,5-dione?
The InChIKey is YZGYJOCPDQNZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O3/c1-2-7-17-9-5-3-8(4-6-9)14-10(15)12-13-11(14)16/h1,3-6H,7H2.
What are the key properties of 4-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3,5-dione?
4-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3,5-dione has a molecular weight of 229.19 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3,5-dione is sourced from PubChem (CID 53307779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).