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

C16H16N4S — CID 847884

IUPAC3-[4-(dimethylamino)phenyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCN(C)c1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C16H16N4S/c1-19(2)13-10-8-12(9-11-13)15-17-18-16(21)20(15)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,18,21)
InChIKeyGKMMMSWRDCJDSC-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.66
Rot. Bonds3

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

3-[4-(dimethylamino)phenyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 847884) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID847884
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name3-[4-(dimethylamino)phenyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCN(C)c1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C16H16N4S/c1-19(2)13-10-8-12(9-11-13)15-17-18-16(21)20(15)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,18,21)
InChIKeyGKMMMSWRDCJDSC-UHFFFAOYSA-N
XLogP3.66
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.66
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-[4-(dimethylamino)phenyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 847884) is 3-[4-(dimethylamino)phenyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-4-phenyl-1H-1,2,4-triazole-5-thione is CN(C)c1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is GKMMMSWRDCJDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-19(2)13-10-8-12(9-11-13)15-17-18-16(21)20(15)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,18,21).
What are the key properties of 3-[4-(dimethylamino)phenyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[4-(dimethylamino)phenyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 296.40 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 847884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).