3-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione

C23H20ClN7S — CID 127037523

About 3-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione

3-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 127037523) has the molecular formula C23H20ClN7S and a molecular weight of 461.98 g/mol. Its IUPAC name is 3-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 3-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione
• PubChem CID: 127037523
• Molecular Formula: C23H20ClN7S
• Molecular Weight: 461.98 g/mol
• Exact Mass: 461.12
• IUPAC Name: 3-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione
• SMILES: Cc1ccc(Cn2cc(-n3c(-c4ccc(Cn5cc(Cl)cn5)cc4)n[nH]c3=S)cn2)cc1
• InChI: InChI=1S/C23H20ClN7S/c1-16-2-4-17(5-3-16)13-30-15-21(11-26-30)31-22(27-28-23(31)32)19-8-6-18(7-9-19)12-29-14-20(24)10-25-29/h2-11,14-15H,12-13H2,1H3,(H,28,32)
• InChIKey: ZCKNETKMQCYIER-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 69.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.98
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione?

The IUPAC name of 3-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione (CID 127037523) is 3-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 3-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 3-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione is Cc1ccc(Cn2cc(-n3c(-c4ccc(Cn5cc(Cl)cn5)cc4)n[nH]c3=S)cn2)cc1.

What is the InChIKey of 3-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione?

The InChIKey is ZCKNETKMQCYIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7S/c1-16-2-4-17(5-3-16)13-30-15-21(11-26-30)31-22(27-28-23(31)32)19-8-6-18(7-9-19)12-29-14-20(24)10-25-29/h2-11,14-15H,12-13H2,1H3,(H,28,32).

What are the key properties of 3-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione?

3-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 461.98 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 127037523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).