4-methyl-3-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-phenylimidazol-4-yl]-1H-1,2,4-triazole-5-thione

C25H21N5O2S2 — CID 59240001

IUPAC4-methyl-3-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-phenylimidazol-4-yl]-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2cn(-c3ccc(-c4cccc(S(C)(=O)=O)c4)cc3)c(-c3ccccc3)n2)n[nH]c1=S
InChIInChI=1S/C25H21N5O2S2/c1-29-24(27-28-25(29)33)22-16-30(23(26-22)18-7-4-3-5-8-18)20-13-11-17(12-14-20)19-9-6-10-21(15-19)34(2,31)32/h3-16H,1-2H3,(H,28,33)
InChIKeyKZJUTRQWJFBLSD-UHFFFAOYSA-N
MW487.61 g/mol
LogP5.07
Rot. Bonds5

About 4-methyl-3-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-phenylimidazol-4-yl]-1H-1,2,4-triazole-5-thione

4-methyl-3-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-phenylimidazol-4-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 59240001) has the molecular formula C25H21N5O2S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 4-methyl-3-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-phenylimidazol-4-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-phenylimidazol-4-yl]-1H-1,2,4-triazole-5-thione
PubChem CID59240001
Molecular FormulaC25H21N5O2S2
Molecular Weight487.61 g/mol
Exact Mass487.11
IUPAC Name4-methyl-3-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-phenylimidazol-4-yl]-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2cn(-c3ccc(-c4cccc(S(C)(=O)=O)c4)cc3)c(-c3ccccc3)n2)n[nH]c1=S
InChIInChI=1S/C25H21N5O2S2/c1-29-24(27-28-25(29)33)22-16-30(23(26-22)18-7-4-3-5-8-18)20-13-11-17(12-14-20)19-9-6-10-21(15-19)34(2,31)32/h3-16H,1-2H3,(H,28,33)
InChIKeyKZJUTRQWJFBLSD-UHFFFAOYSA-N
XLogP5.07
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methyl-3-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-phenylimidazol-4-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-phenylimidazol-4-yl]-1H-1,2,4-triazole-5-thione (CID 59240001) is 4-methyl-3-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-phenylimidazol-4-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-phenylimidazol-4-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-phenylimidazol-4-yl]-1H-1,2,4-triazole-5-thione is Cn1c(-c2cn(-c3ccc(-c4cccc(S(C)(=O)=O)c4)cc3)c(-c3ccccc3)n2)n[nH]c1=S.
What is the InChIKey of 4-methyl-3-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-phenylimidazol-4-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is KZJUTRQWJFBLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S2/c1-29-24(27-28-25(29)33)22-16-30(23(26-22)18-7-4-3-5-8-18)20-13-11-17(12-14-20)19-9-6-10-21(15-19)34(2,31)32/h3-16H,1-2H3,(H,28,33).
What are the key properties of 4-methyl-3-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-phenylimidazol-4-yl]-1H-1,2,4-triazole-5-thione?
4-methyl-3-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-phenylimidazol-4-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 487.61 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-phenylimidazol-4-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 59240001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).