4-(4-methylphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-5-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazole-3-thione

C29H31N9S2 — CID 42598481

About 4-(4-methylphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-5-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazole-3-thione

4-(4-methylphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-5-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazole-3-thione (PubChem CID 42598481) has the molecular formula C29H31N9S2 and a molecular weight of 569.76 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-5-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 4-(4-methylphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-5-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazole-3-thione
• PubChem CID: 42598481
• Molecular Formula: C29H31N9S2
• Molecular Weight: 569.76 g/mol
• Exact Mass: 569.21
• IUPAC Name: 4-(4-methylphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-5-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazole-3-thione
• SMILES: Cc1ccc(-n2c(CSc3nnc(-c4ccncc4)n3-c3ccccc3)nn(CN3CCN(C)CC3)c2=S)cc1
• InChI: InChI=1S/C29H31N9S2/c1-22-8-10-25(11-9-22)37-26(33-36(29(37)39)21-35-18-16-34(2)17-19-35)20-40-28-32-31-27(23-12-14-30-15-13-23)38(28)24-6-4-3-5-7-24/h3-15H,16-21H2,1-2H3
• InChIKey: PQSSZKNGSWFBTQ-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 72.83 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.76
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-5-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazole-3-thione?

The IUPAC name of 4-(4-methylphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-5-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazole-3-thione (CID 42598481) is 4-(4-methylphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-5-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazole-3-thione.

What is the SMILES notation for 4-(4-methylphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-5-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazole-3-thione?

The canonical SMILES for 4-(4-methylphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-5-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazole-3-thione is Cc1ccc(-n2c(CSc3nnc(-c4ccncc4)n3-c3ccccc3)nn(CN3CCN(C)CC3)c2=S)cc1.

What is the InChIKey of 4-(4-methylphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-5-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazole-3-thione?

The InChIKey is PQSSZKNGSWFBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N9S2/c1-22-8-10-25(11-9-22)37-26(33-36(29(37)39)21-35-18-16-34(2)17-19-35)20-40-28-32-31-27(23-12-14-30-15-13-23)38(28)24-6-4-3-5-7-24/h3-15H,16-21H2,1-2H3.

What are the key properties of 4-(4-methylphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-5-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazole-3-thione?

4-(4-methylphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-5-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazole-3-thione has a molecular weight of 569.76 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methylphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-5-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 42598481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).