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

C17H17N3S — CID 143589456

IUPAC4-(3,5-dimethylphenyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C)cc(-n2c(-c3ccccc3C)n[nH]c2=S)c1
InChIInChI=1S/C17H17N3S/c1-11-8-12(2)10-14(9-11)20-16(18-19-17(20)21)15-7-5-4-6-13(15)3/h4-10H,1-3H3,(H,19,21)
InChIKeyYUVJTPBANJOZTF-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.52
Rot. Bonds2

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

4-(3,5-dimethylphenyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 143589456) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 4-(3,5-dimethylphenyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3,5-dimethylphenyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID143589456
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name4-(3,5-dimethylphenyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C)cc(-n2c(-c3ccccc3C)n[nH]c2=S)c1
InChIInChI=1S/C17H17N3S/c1-11-8-12(2)10-14(9-11)20-16(18-19-17(20)21)15-7-5-4-6-13(15)3/h4-10H,1-3H3,(H,19,21)
InChIKeyYUVJTPBANJOZTF-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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Related Compounds

3-(2,5-dimethylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391373
3-(2-bromo-3-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 107982983
3-(5-bromo-2-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391364
3-(4-hydroxy-2-methylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 136620801
4-(3-fluoro-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 79050145
4-(2,6-dimethylphenyl)-3-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 143232602
3-(2-chlorophenyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 899210
4-(2-fluoroethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 165482341
3-(2-chlorophenyl)-4-(2,3-dimethylphenyl)-1H-1,2,4-triazole-5-thione
CID 2164226
CID 160589234
CID 160589234
4-[(E)-benzylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6867331
3-(5-methyl-1,2-oxazol-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 113300562

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3,5-dimethylphenyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 143589456) is 4-(3,5-dimethylphenyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3,5-dimethylphenyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3,5-dimethylphenyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1cc(C)cc(-n2c(-c3ccccc3C)n[nH]c2=S)c1.
What is the InChIKey of 4-(3,5-dimethylphenyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YUVJTPBANJOZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-11-8-12(2)10-14(9-11)20-16(18-19-17(20)21)15-7-5-4-6-13(15)3/h4-10H,1-3H3,(H,19,21).
What are the key properties of 4-(3,5-dimethylphenyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-(3,5-dimethylphenyl)-3-(2-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-(3,5-dimethylphenyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 143589456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).