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

C16H15N3S — CID 779364

IUPAC4-(2,4-dimethylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(-c3ccccc3)n[nH]c2=S)c(C)c1
InChIInChI=1S/C16H15N3S/c1-11-8-9-14(12(2)10-11)19-15(17-18-16(19)20)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,18,20)
InChIKeyNSQXUPSORXAAKZ-UHFFFAOYSA-N
MW281.38 g/mol
LogP4.21
Rot. Bonds2

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

4-(2,4-dimethylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 779364) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID779364
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Name4-(2,4-dimethylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(-c3ccccc3)n[nH]c2=S)c(C)c1
InChIInChI=1S/C16H15N3S/c1-11-8-9-14(12(2)10-11)19-15(17-18-16(19)20)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,18,20)
InChIKeyNSQXUPSORXAAKZ-UHFFFAOYSA-N
XLogP4.21
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 54.21
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
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-benzyl-4-(2,4-dimethylphenyl)-4H-1,2,4-triazole-3-thiol
CID 2356955
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
5-methyl-4-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 1778809

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,4-dimethylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione (CID 779364) is 4-(2,4-dimethylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,4-dimethylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(-c3ccccc3)n[nH]c2=S)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is NSQXUPSORXAAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c1-11-8-9-14(12(2)10-11)19-15(17-18-16(19)20)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,18,20).
What are the key properties of 4-(2,4-dimethylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
4-(2,4-dimethylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 281.38 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 779364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).