5-[(4-propan-2-ylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione

C12H15N3OS — CID 956218

IUPAC5-[(4-propan-2-ylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCC(C)c1ccc(OCc2nc(=S)[nH][nH]2)cc1
InChIInChI=1S/C12H15N3OS/c1-8(2)9-3-5-10(6-4-9)16-7-11-13-12(17)15-14-11/h3-6,8H,7H2,1-2H3,(H2,13,14,15,17)
InChIKeyZKDPXHWFBJFBRT-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.17
Rot. Bonds4

About 5-[(4-propan-2-ylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione

5-[(4-propan-2-ylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 956218) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 5-[(4-propan-2-ylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[(4-propan-2-ylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID956218
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name5-[(4-propan-2-ylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCC(C)c1ccc(OCc2nc(=S)[nH][nH]2)cc1
InChIInChI=1S/C12H15N3OS/c1-8(2)9-3-5-10(6-4-9)16-7-11-13-12(17)15-14-11/h3-6,8H,7H2,1-2H3,(H2,13,14,15,17)
InChIKeyZKDPXHWFBJFBRT-UHFFFAOYSA-N
XLogP3.17
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(4-propan-2-ylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione 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 5-[(4-propan-2-ylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[(4-propan-2-ylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 956218) is 5-[(4-propan-2-ylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[(4-propan-2-ylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[(4-propan-2-ylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione is CC(C)c1ccc(OCc2nc(=S)[nH][nH]2)cc1.
What is the InChIKey of 5-[(4-propan-2-ylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is ZKDPXHWFBJFBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-8(2)9-3-5-10(6-4-9)16-7-11-13-12(17)15-14-11/h3-6,8H,7H2,1-2H3,(H2,13,14,15,17).
What are the key properties of 5-[(4-propan-2-ylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[(4-propan-2-ylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 249.34 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-propan-2-ylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 956218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).