3-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione

C25H19N7S2 — CID 155559388

IUPAC3-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CSc2nnc(-c3cc4ccccc4[nH]3)n2-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C25H19N7S2/c33-24-29-27-22(31(24)18-10-3-1-4-11-18)16-34-25-30-28-23(32(25)19-12-5-2-6-13-19)21-15-17-9-7-8-14-20(17)26-21/h1-15,26H,16H2,(H,29,33)
InChIKeyWPZYVQWMJJHRGS-UHFFFAOYSA-N
MW481.61 g/mol
LogP5.95
Rot. Bonds6

About 3-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione

3-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 155559388) has the molecular formula C25H19N7S2 and a molecular weight of 481.61 g/mol. Its IUPAC name is 3-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID155559388
Molecular FormulaC25H19N7S2
Molecular Weight481.61 g/mol
Exact Mass481.11
IUPAC Name3-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CSc2nnc(-c3cc4ccccc4[nH]3)n2-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C25H19N7S2/c33-24-29-27-22(31(24)18-10-3-1-4-11-18)16-34-25-30-28-23(32(25)19-12-5-2-6-13-19)21-15-17-9-7-8-14-20(17)26-21/h1-15,26H,16H2,(H,29,33)
InChIKeyWPZYVQWMJJHRGS-UHFFFAOYSA-N
XLogP5.95
TPSA80.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.61
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 155559388) is 3-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(CSc2nnc(-c3cc4ccccc4[nH]3)n2-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 3-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is WPZYVQWMJJHRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N7S2/c33-24-29-27-22(31(24)18-10-3-1-4-11-18)16-34-25-30-28-23(32(25)19-12-5-2-6-13-19)21-15-17-9-7-8-14-20(17)26-21/h1-15,26H,16H2,(H,29,33).
What are the key properties of 3-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 481.61 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 155559388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).