3-(2-methylphenyl)-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione

C17H17N3S — CID 146562869

IUPAC3-(2-methylphenyl)-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-c1n[nH]c(=S)n1CCc1ccccc1
InChIInChI=1S/C17H17N3S/c1-13-7-5-6-10-15(13)16-18-19-17(21)20(16)12-11-14-8-3-2-4-9-14/h2-10H,11-12H2,1H3,(H,19,21)
InChIKeyWPGCAOFYBFAZJA-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.16
Rot. Bonds4

About 3-(2-methylphenyl)-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione

3-(2-methylphenyl)-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 146562869) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 3-(2-methylphenyl)-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-methylphenyl)-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID146562869
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name3-(2-methylphenyl)-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-c1n[nH]c(=S)n1CCc1ccccc1
InChIInChI=1S/C17H17N3S/c1-13-7-5-6-10-15(13)16-18-19-17(21)20(16)12-11-14-8-3-2-4-9-14/h2-10H,11-12H2,1H3,(H,19,21)
InChIKeyWPGCAOFYBFAZJA-UHFFFAOYSA-N
XLogP4.16
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methylphenyl)-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-methylphenyl)-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (CID 146562869) is 3-(2-methylphenyl)-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-methylphenyl)-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-methylphenyl)-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is Cc1ccccc1-c1n[nH]c(=S)n1CCc1ccccc1.
What is the InChIKey of 3-(2-methylphenyl)-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is WPGCAOFYBFAZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-13-7-5-6-10-15(13)16-18-19-17(21)20(16)12-11-14-8-3-2-4-9-14/h2-10H,11-12H2,1H3,(H,19,21).
What are the key properties of 3-(2-methylphenyl)-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
3-(2-methylphenyl)-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 295.41 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 146562869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).