3-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione

C17H17N3OS — CID 720676

IUPAC3-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(OCc2n[nH]c(=S)n2-c2ccccc2)cc1C
InChIInChI=1S/C17H17N3OS/c1-12-8-9-15(10-13(12)2)21-11-16-18-19-17(22)20(16)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,19,22)
InChIKeyXKOMOXOMLWWMDO-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.13
Rot. Bonds4

About 3-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione

3-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 720676) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID720676
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name3-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(OCc2n[nH]c(=S)n2-c2ccccc2)cc1C
InChIInChI=1S/C17H17N3OS/c1-12-8-9-15(10-13(12)2)21-11-16-18-19-17(22)20(16)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,19,22)
InChIKeyXKOMOXOMLWWMDO-UHFFFAOYSA-N
XLogP4.13
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-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 3-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 720676) is 3-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is Cc1ccc(OCc2n[nH]c(=S)n2-c2ccccc2)cc1C.
What is the InChIKey of 3-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is XKOMOXOMLWWMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-12-8-9-15(10-13(12)2)21-11-16-18-19-17(22)20(16)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,19,22).
What are the key properties of 3-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 311.41 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 720676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).