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

C16H15N3S — CID 115391373

IUPAC3-(2,5-dimethylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C)c(-c2n[nH]c(=S)n2-c2ccccc2)c1
InChIInChI=1S/C16H15N3S/c1-11-8-9-12(2)14(10-11)15-17-18-16(20)19(15)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,18,20)
InChIKeyVUCBWTCTMHMPID-UHFFFAOYSA-N
MW281.38 g/mol
LogP4.21
Rot. Bonds2

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

3-(2,5-dimethylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 115391373) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID115391373
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Name3-(2,5-dimethylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C)c(-c2n[nH]c(=S)n2-c2ccccc2)c1
InChIInChI=1S/C16H15N3S/c1-11-8-9-12(2)14(10-11)15-17-18-16(20)19(15)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,18,20)
InChIKeyVUCBWTCTMHMPID-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

3-(5-bromo-2-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391364
4-(3,5-dimethylphenyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 143589456
3-(2-bromo-3-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 107982983
3-(2,5-dimethylphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390994
3-(5-methyl-1,2-oxazol-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 113300562
3-(4-hydroxy-2-methylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 136620801
3-(2,5-dichlorothiophen-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 107963257
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320
3-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 135544586
3-(1,3-diethylpyrazol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391393
4-(2,6-dimethylphenyl)-3-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 143232602
3-(1,3-dimethylpyrazol-4-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 3453919

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,5-dimethylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 115391373) is 3-(2,5-dimethylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,5-dimethylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is Cc1ccc(C)c(-c2n[nH]c(=S)n2-c2ccccc2)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is VUCBWTCTMHMPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c1-11-8-9-12(2)14(10-11)15-17-18-16(20)19(15)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,18,20).
What are the key properties of 3-(2,5-dimethylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(2,5-dimethylphenyl)-4-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 3-(2,5-dimethylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115391373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).