2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenoxy]ethanethioamide

C10H10N4O2S — CID 107410490

IUPAC2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenoxy]ethanethioamide
SMILESNC(=S)COc1ccc(-n2cn[nH]c2=O)cc1
InChIInChI=1S/C10H10N4O2S/c11-9(17)5-16-8-3-1-7(2-4-8)14-6-12-13-10(14)15/h1-4,6H,5H2,(H2,11,17)(H,13,15)
InChIKeyBTSLGDSQUSYQJA-UHFFFAOYSA-N
MW250.28 g/mol
LogP0.23
Rot. Bonds4

About 2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenoxy]ethanethioamide

2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenoxy]ethanethioamide (PubChem CID 107410490) has the molecular formula C10H10N4O2S and a molecular weight of 250.28 g/mol. Its IUPAC name is 2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenoxy]ethanethioamide.

Molecular Properties

Compound Name2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenoxy]ethanethioamide
PubChem CID107410490
Molecular FormulaC10H10N4O2S
Molecular Weight250.28 g/mol
Exact Mass250.05
IUPAC Name2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenoxy]ethanethioamide
SMILESNC(=S)COc1ccc(-n2cn[nH]c2=O)cc1
InChIInChI=1S/C10H10N4O2S/c11-9(17)5-16-8-3-1-7(2-4-8)14-6-12-13-10(14)15/h1-4,6H,5H2,(H2,11,17)(H,13,15)
InChIKeyBTSLGDSQUSYQJA-UHFFFAOYSA-N
XLogP0.23
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenoxy]ethanethioamide 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 2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenoxy]ethanethioamide?
The IUPAC name of 2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenoxy]ethanethioamide (CID 107410490) is 2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenoxy]ethanethioamide.
What is the SMILES notation for 2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenoxy]ethanethioamide?
The canonical SMILES for 2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenoxy]ethanethioamide is NC(=S)COc1ccc(-n2cn[nH]c2=O)cc1.
What is the InChIKey of 2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenoxy]ethanethioamide?
The InChIKey is BTSLGDSQUSYQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S/c11-9(17)5-16-8-3-1-7(2-4-8)14-6-12-13-10(14)15/h1-4,6H,5H2,(H2,11,17)(H,13,15).
What are the key properties of 2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenoxy]ethanethioamide?
2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenoxy]ethanethioamide has a molecular weight of 250.28 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenoxy]ethanethioamide is sourced from PubChem (CID 107410490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).