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

C15H11Cl2N3OS — CID 986207

IUPAC3-[(2,4-dichlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccc(Cl)cc2Cl)n1-c1ccccc1
InChIInChI=1S/C15H11Cl2N3OS/c16-10-6-7-13(12(17)8-10)21-9-14-18-19-15(22)20(14)11-4-2-1-3-5-11/h1-8H,9H2,(H,19,22)
InChIKeyMGYBOASQYQNJPU-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.82
Rot. Bonds4

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

3-[(2,4-dichlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 986207) has the molecular formula C15H11Cl2N3OS and a molecular weight of 352.25 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2,4-dichlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID986207
Molecular FormulaC15H11Cl2N3OS
Molecular Weight352.25 g/mol
Exact Mass351.00
IUPAC Name3-[(2,4-dichlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccc(Cl)cc2Cl)n1-c1ccccc1
InChIInChI=1S/C15H11Cl2N3OS/c16-10-6-7-13(12(17)8-10)21-9-14-18-19-15(22)20(14)11-4-2-1-3-5-11/h1-8H,9H2,(H,19,22)
InChIKeyMGYBOASQYQNJPU-UHFFFAOYSA-N
XLogP4.82
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2,4-dichlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 986207) is 3-[(2,4-dichlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2,4-dichlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2,4-dichlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(COc2ccc(Cl)cc2Cl)n1-c1ccccc1.
What is the InChIKey of 3-[(2,4-dichlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is MGYBOASQYQNJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3OS/c16-10-6-7-13(12(17)8-10)21-9-14-18-19-15(22)20(14)11-4-2-1-3-5-11/h1-8H,9H2,(H,19,22).
What are the key properties of 3-[(2,4-dichlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(2,4-dichlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 352.25 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 986207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).