2-[4-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile

C25H22ClN7S — CID 24663813

About 2-[4-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile

2-[4-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 24663813) has the molecular formula C25H22ClN7S and a molecular weight of 488.02 g/mol. Its IUPAC name is 2-[4-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile
• PubChem CID: 24663813
• Molecular Formula: C25H22ClN7S
• Molecular Weight: 488.02 g/mol
• Exact Mass: 487.13
• IUPAC Name: 2-[4-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile
• SMILES: N#Cc1ccnc(N2CCN(Cn3nc(-c4ccc(Cl)cc4)n(-c4ccccc4)c3=S)CC2)c1
• InChI: InChI=1S/C25H22ClN7S/c26-21-8-6-20(7-9-21)24-29-32(25(34)33(24)22-4-2-1-3-5-22)18-30-12-14-31(15-13-30)23-16-19(17-27)10-11-28-23/h1-11,16H,12-15,18H2
• InChIKey: HYCOMTWJBWTWID-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 65.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.02
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile?

The IUPAC name of 2-[4-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile (CID 24663813) is 2-[4-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile.

What is the SMILES notation for 2-[4-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile?

The canonical SMILES for 2-[4-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile is N#Cc1ccnc(N2CCN(Cn3nc(-c4ccc(Cl)cc4)n(-c4ccccc4)c3=S)CC2)c1.

What is the InChIKey of 2-[4-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile?

The InChIKey is HYCOMTWJBWTWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN7S/c26-21-8-6-20(7-9-21)24-29-32(25(34)33(24)22-4-2-1-3-5-22)18-30-12-14-31(15-13-30)23-16-19(17-27)10-11-28-23/h1-11,16H,12-15,18H2.

What are the key properties of 2-[4-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile?

2-[4-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 488.02 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 24663813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).