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

C17H18N4OS — CID 701485

IUPAC3-[[3-(dimethylamino)phenoxy]methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCN(C)c1cccc(OCc2n[nH]c(=S)n2-c2ccccc2)c1
InChIInChI=1S/C17H18N4OS/c1-20(2)14-9-6-10-15(11-14)22-12-16-18-19-17(23)21(16)13-7-4-3-5-8-13/h3-11H,12H2,1-2H3,(H,19,23)
InChIKeyQZDUIOITEPMHIK-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.57
Rot. Bonds5

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

3-[[3-(dimethylamino)phenoxy]methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 701485) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 3-[[3-(dimethylamino)phenoxy]methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[[3-(dimethylamino)phenoxy]methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID701485
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name3-[[3-(dimethylamino)phenoxy]methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCN(C)c1cccc(OCc2n[nH]c(=S)n2-c2ccccc2)c1
InChIInChI=1S/C17H18N4OS/c1-20(2)14-9-6-10-15(11-14)22-12-16-18-19-17(23)21(16)13-7-4-3-5-8-13/h3-11H,12H2,1-2H3,(H,19,23)
InChIKeyQZDUIOITEPMHIK-UHFFFAOYSA-N
XLogP3.57
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[3-(dimethylamino)phenoxy]methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[[3-(dimethylamino)phenoxy]methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 701485) is 3-[[3-(dimethylamino)phenoxy]methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[[3-(dimethylamino)phenoxy]methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[[3-(dimethylamino)phenoxy]methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is CN(C)c1cccc(OCc2n[nH]c(=S)n2-c2ccccc2)c1.
What is the InChIKey of 3-[[3-(dimethylamino)phenoxy]methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QZDUIOITEPMHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-20(2)14-9-6-10-15(11-14)22-12-16-18-19-17(23)21(16)13-7-4-3-5-8-13/h3-11H,12H2,1-2H3,(H,19,23).
What are the key properties of 3-[[3-(dimethylamino)phenoxy]methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[[3-(dimethylamino)phenoxy]methyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 326.43 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(dimethylamino)phenoxy]methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 701485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).