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

C24H23N7S2 — CID 24663826

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

2-[4-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 24663826) has the molecular formula C24H23N7S2 and a molecular weight of 473.63 g/mol. Its IUPAC name is 2-[4-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
• PubChem CID: 24663826
• Molecular Formula: C24H23N7S2
• Molecular Weight: 473.63 g/mol
• Exact Mass: 473.15
• IUPAC Name: 2-[4-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
• SMILES: N#Cc1ccnc(N2CCN(Cn3nc(-c4cccs4)n(Cc4ccccc4)c3=S)CC2)c1
• InChI: InChI=1S/C24H23N7S2/c25-16-20-8-9-26-22(15-20)29-12-10-28(11-13-29)18-31-24(32)30(17-19-5-2-1-3-6-19)23(27-31)21-7-4-14-33-21/h1-9,14-15H,10-13,17-18H2
• InChIKey: YFUPSUBSZACRBU-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 65.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.63
LogP ≤ 5	4.24
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-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile?

The IUPAC name of 2-[4-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile (CID 24663826) is 2-[4-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile.

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

The canonical SMILES for 2-[4-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile is N#Cc1ccnc(N2CCN(Cn3nc(-c4cccs4)n(Cc4ccccc4)c3=S)CC2)c1.

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

The InChIKey is YFUPSUBSZACRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7S2/c25-16-20-8-9-26-22(15-20)29-12-10-28(11-13-29)18-31-24(32)30(17-19-5-2-1-3-6-19)23(27-31)21-7-4-14-33-21/h1-9,14-15H,10-13,17-18H2.

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

2-[4-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 473.63 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 24663826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).