3-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione

C18H19N3S — CID 667600

IUPAC3-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)c1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C18H19N3S/c1-18(2,3)14-11-9-13(10-12-14)16-19-20-17(22)21(16)15-7-5-4-6-8-15/h4-12H,1-3H3,(H,20,22)
InChIKeyCYEYPXVUKBYMES-UHFFFAOYSA-N
MW309.44 g/mol
LogP4.89
Rot. Bonds2

About 3-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione

3-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 667600) has the molecular formula C18H19N3S and a molecular weight of 309.44 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID667600
Molecular FormulaC18H19N3S
Molecular Weight309.44 g/mol
Exact Mass309.13
IUPAC Name3-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)c1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C18H19N3S/c1-18(2,3)14-11-9-13(10-12-14)16-19-20-17(22)21(16)15-7-5-4-6-8-15/h4-12H,1-3H3,(H,20,22)
InChIKeyCYEYPXVUKBYMES-UHFFFAOYSA-N
XLogP4.89
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 54.89
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-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 667600) is 3-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is CC(C)(C)c1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is CYEYPXVUKBYMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S/c1-18(2,3)14-11-9-13(10-12-14)16-19-20-17(22)21(16)15-7-5-4-6-8-15/h4-12H,1-3H3,(H,20,22).
What are the key properties of 3-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 309.44 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 667600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).