4-[[4-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile

C26H30N6O2S — CID 31119096

About 4-[[4-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 31119096) has the molecular formula C26H30N6O2S and a molecular weight of 490.63 g/mol. Its IUPAC name is 4-[[4-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
• PubChem CID: 31119096
• Molecular Formula: C26H30N6O2S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.22
• IUPAC Name: 4-[[4-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
• SMILES: CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cc1
• InChI: InChI=1S/C26H30N6O2S/c1-2-34-23-10-8-22(9-11-23)25-28-29-26(35)32(25)15-12-24(33)31-14-3-13-30(16-17-31)19-21-6-4-20(18-27)5-7-21/h4-11H,2-3,12-17,19H2,1H3,(H,29,35)
• InChIKey: QGEBVXDCWDGJSN-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 90.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	4.00
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 4-[[4-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile?

The IUPAC name of 4-[[4-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile (CID 31119096) is 4-[[4-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[4-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[4-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile is CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cc1.

What is the InChIKey of 4-[[4-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile?

The InChIKey is QGEBVXDCWDGJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2S/c1-2-34-23-10-8-22(9-11-23)25-28-29-26(35)32(25)15-12-24(33)31-14-3-13-30(16-17-31)19-21-6-4-20(18-27)5-7-21/h4-11H,2-3,12-17,19H2,1H3,(H,29,35).

What are the key properties of 4-[[4-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile?

4-[[4-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 490.63 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 31119096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).