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

C25H24N8S — CID 24663921

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

2-[4-[[4-(4-methylphenyl)-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 24663921) has the molecular formula C25H24N8S and a molecular weight of 468.59 g/mol. Its IUPAC name is 2-[4-[[4-(4-methylphenyl)-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[[4-(4-methylphenyl)-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile
• PubChem CID: 24663921
• Molecular Formula: C25H24N8S
• Molecular Weight: 468.59 g/mol
• Exact Mass: 468.18
• IUPAC Name: 2-[4-[[4-(4-methylphenyl)-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile
• SMILES: Cc1ccc(-n2c(-c3ccncc3)nn(CN3CCN(c4cc(C#N)ccn4)CC3)c2=S)cc1
• InChI: InChI=1S/C25H24N8S/c1-19-2-4-22(5-3-19)33-24(21-7-9-27-10-8-21)29-32(25(33)34)18-30-12-14-31(15-13-30)23-16-20(17-26)6-11-28-23/h2-11,16H,12-15,18H2,1H3
• InChIKey: UKCNNWVJWAHFBC-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 78.80 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.59
LogP ≤ 5	3.82
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-[4-[[4-(4-methylphenyl)-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile?

The IUPAC name of 2-[4-[[4-(4-methylphenyl)-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile (CID 24663921) is 2-[4-[[4-(4-methylphenyl)-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile.

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

The canonical SMILES for 2-[4-[[4-(4-methylphenyl)-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile is Cc1ccc(-n2c(-c3ccncc3)nn(CN3CCN(c4cc(C#N)ccn4)CC3)c2=S)cc1.

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

The InChIKey is UKCNNWVJWAHFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8S/c1-19-2-4-22(5-3-19)33-24(21-7-9-27-10-8-21)29-32(25(33)34)18-30-12-14-31(15-13-30)23-16-20(17-26)6-11-28-23/h2-11,16H,12-15,18H2,1H3.

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

2-[4-[[4-(4-methylphenyl)-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 468.59 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(4-methylphenyl)-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 24663921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).