3-[2-(4,5-diphenylimidazol-1-yl)ethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione

C26H23N5S — CID 1212037

IUPAC3-[2-(4,5-diphenylimidazol-1-yl)ethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(CCn3cnc(-c4ccccc4)c3-c3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C26H23N5S/c1-19-12-14-22(15-13-19)31-23(28-29-26(31)32)16-17-30-18-27-24(20-8-4-2-5-9-20)25(30)21-10-6-3-7-11-21/h2-15,18H,16-17H2,1H3,(H,29,32)
InChIKeyJEJPUUMSGYHSLO-UHFFFAOYSA-N
MW437.57 g/mol
LogP6.01
Rot. Bonds6

About 3-[2-(4,5-diphenylimidazol-1-yl)ethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione

3-[2-(4,5-diphenylimidazol-1-yl)ethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 1212037) has the molecular formula C26H23N5S and a molecular weight of 437.57 g/mol. Its IUPAC name is 3-[2-(4,5-diphenylimidazol-1-yl)ethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-(4,5-diphenylimidazol-1-yl)ethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID1212037
Molecular FormulaC26H23N5S
Molecular Weight437.57 g/mol
Exact Mass437.17
IUPAC Name3-[2-(4,5-diphenylimidazol-1-yl)ethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(CCn3cnc(-c4ccccc4)c3-c3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C26H23N5S/c1-19-12-14-22(15-13-19)31-23(28-29-26(31)32)16-17-30-18-27-24(20-8-4-2-5-9-20)25(30)21-10-6-3-7-11-21/h2-15,18H,16-17H2,1H3,(H,29,32)
InChIKeyJEJPUUMSGYHSLO-UHFFFAOYSA-N
XLogP6.01
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.57
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[2-(4,5-diphenylimidazol-1-yl)ethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-(4,5-diphenylimidazol-1-yl)ethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 1212037) is 3-[2-(4,5-diphenylimidazol-1-yl)ethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-(4,5-diphenylimidazol-1-yl)ethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-(4,5-diphenylimidazol-1-yl)ethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(CCn3cnc(-c4ccccc4)c3-c3ccccc3)n[nH]c2=S)cc1.
What is the InChIKey of 3-[2-(4,5-diphenylimidazol-1-yl)ethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JEJPUUMSGYHSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5S/c1-19-12-14-22(15-13-19)31-23(28-29-26(31)32)16-17-30-18-27-24(20-8-4-2-5-9-20)25(30)21-10-6-3-7-11-21/h2-15,18H,16-17H2,1H3,(H,29,32).
What are the key properties of 3-[2-(4,5-diphenylimidazol-1-yl)ethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-[2-(4,5-diphenylimidazol-1-yl)ethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 437.57 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,5-diphenylimidazol-1-yl)ethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1212037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).