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

C17H17N3S — CID 2356955

IUPAC3-benzyl-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(Cc3ccccc3)n[nH]c2=S)c(C)c1
InChIInChI=1S/C17H17N3S/c1-12-8-9-15(13(2)10-12)20-16(18-19-17(20)21)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,19,21)
InChIKeyXUPOZVFXHIGJQT-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.14
Rot. Bonds3

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

3-benzyl-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2356955) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 3-benzyl-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-benzyl-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID2356955
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name3-benzyl-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(Cc3ccccc3)n[nH]c2=S)c(C)c1
InChIInChI=1S/C17H17N3S/c1-12-8-9-15(13(2)10-12)20-16(18-19-17(20)21)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,19,21)
InChIKeyXUPOZVFXHIGJQT-UHFFFAOYSA-N
XLogP4.14
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-benzyl-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 667526
5-methyl-4-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 891803
5-(4-Chloro-phenyl)-4-(2,4-dimethyl-phenyl)-4H-[1,2,4]triazole-3-thiol
CID 779368
4-(2,4-dimethylphenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 779364
5-{[(4-methylphenyl)amino]methyl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 755890
4-phenyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
CID 801534
4-(4-methylphenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 2055391
5-(3-fluorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 670483
5-(4-bromophenyl)-4-(2,4-dimethylphenyl)-4H-1,2,4-triazole-3-thiol
CID 991288
5-((2,6-Dimethylanilino)methyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 668729
diphenyl-4H-1,2,4-triazole-3-thiol
CID 677540
4-(2,3-Dimethylphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 829349

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-benzyl-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione (CID 2356955) is 3-benzyl-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-benzyl-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-benzyl-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(Cc3ccccc3)n[nH]c2=S)c(C)c1.
What is the InChIKey of 3-benzyl-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XUPOZVFXHIGJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-12-8-9-15(13(2)10-12)20-16(18-19-17(20)21)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,19,21).
What are the key properties of 3-benzyl-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione?
3-benzyl-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 295.41 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2356955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).