2-[[(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-propylamino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione

C33H31N7S2 — CID 4288030

About 2-[[(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-propylamino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione

2-[[(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-propylamino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione (PubChem CID 4288030) has the molecular formula C33H31N7S2 and a molecular weight of 589.79 g/mol. Its IUPAC name is 2-[[(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-propylamino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 2-[[(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-propylamino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione
• PubChem CID: 4288030
• Molecular Formula: C33H31N7S2
• Molecular Weight: 589.79 g/mol
• Exact Mass: 589.21
• IUPAC Name: 2-[[(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-propylamino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione
• SMILES: CCCN(Cn1nc(-c2ccccc2)n(-c2ccccc2)c1=S)Cn1nc(-c2ccccc2)n(-c2ccccc2)c1=S
• InChI: InChI=1S/C33H31N7S2/c1-2-23-36(24-37-32(41)39(28-19-11-5-12-20-28)30(34-37)26-15-7-3-8-16-26)25-38-33(42)40(29-21-13-6-14-22-29)31(35-38)27-17-9-4-10-18-27/h3-22H,2,23-25H2,1H3
• InChIKey: DQEGAPFAPLDOAE-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 48.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.79
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-propylamino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione?

The IUPAC name of 2-[[(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-propylamino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione (CID 4288030) is 2-[[(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-propylamino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione.

What is the SMILES notation for 2-[[(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-propylamino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione?

The canonical SMILES for 2-[[(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-propylamino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione is CCCN(Cn1nc(-c2ccccc2)n(-c2ccccc2)c1=S)Cn1nc(-c2ccccc2)n(-c2ccccc2)c1=S.

What is the InChIKey of 2-[[(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-propylamino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione?

The InChIKey is DQEGAPFAPLDOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N7S2/c1-2-23-36(24-37-32(41)39(28-19-11-5-12-20-28)30(34-37)26-15-7-3-8-16-26)25-38-33(42)40(29-21-13-6-14-22-29)31(35-38)27-17-9-4-10-18-27/h3-22H,2,23-25H2,1H3.

What are the key properties of 2-[[(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-propylamino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione?

2-[[(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-propylamino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione has a molecular weight of 589.79 g/mol, XLogP of 7.78, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-propylamino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 4288030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).