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

C17H17N3S — CID 46398742

IUPAC4-(2,3-dimethylphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2-c2cccc(C)c2C)cc1
InChIInChI=1S/C17H17N3S/c1-11-7-9-14(10-8-11)16-18-19-17(21)20(16)15-6-4-5-12(2)13(15)3/h4-10H,1-3H3,(H,19,21)
InChIKeySSWGGTYHGLSCIQ-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.52
Rot. Bonds2

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

4-(2,3-dimethylphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 46398742) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID46398742
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name4-(2,3-dimethylphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2-c2cccc(C)c2C)cc1
InChIInChI=1S/C17H17N3S/c1-11-7-9-14(10-8-11)16-18-19-17(21)20(16)15-6-4-5-12(2)13(15)3/h4-10H,1-3H3,(H,19,21)
InChIKeySSWGGTYHGLSCIQ-UHFFFAOYSA-N
XLogP4.52
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.52
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 4-(2,3-dimethylphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,3-dimethylphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 46398742) is 4-(2,3-dimethylphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,3-dimethylphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-c2n[nH]c(=S)n2-c2cccc(C)c2C)cc1.
What is the InChIKey of 4-(2,3-dimethylphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SSWGGTYHGLSCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-11-7-9-14(10-8-11)16-18-19-17(21)20(16)15-6-4-5-12(2)13(15)3/h4-10H,1-3H3,(H,19,21).
What are the key properties of 4-(2,3-dimethylphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-(2,3-dimethylphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 295.41 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 46398742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).