4-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione

C22H19N5O6S — CID 11834486

About 4-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione

4-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 11834486) has the molecular formula C22H19N5O6S and a molecular weight of 481.49 g/mol. Its IUPAC name is 4-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
• PubChem CID: 11834486
• Molecular Formula: C22H19N5O6S
• Molecular Weight: 481.49 g/mol
• Exact Mass: 481.11
• IUPAC Name: 4-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
• SMILES: COc1cc(-c2n[nH]c(=S)n2/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc(OC)c1OC
• InChI: InChI=1S/C22H19N5O6S/c1-30-18-10-13(11-19(31-2)20(18)32-3)21-24-25-22(34)26(21)23-12-14-8-9-17(33-14)15-6-4-5-7-16(15)27(28)29/h4-12H,1-3H3,(H,25,34)/b23-12+
• InChIKey: GQZKOHYZQUKUIO-FSJBWODESA-N
• XLogP: 4.68
• TPSA: 129.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.49
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 11834486) is 4-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 4-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 4-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1cc(-c2n[nH]c(=S)n2/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc(OC)c1OC.

What is the InChIKey of 4-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?

The InChIKey is GQZKOHYZQUKUIO-FSJBWODESA-N. The full InChI is InChI=1S/C22H19N5O6S/c1-30-18-10-13(11-19(31-2)20(18)32-3)21-24-25-22(34)26(21)23-12-14-8-9-17(33-14)15-6-4-5-7-16(15)27(28)29/h4-12H,1-3H3,(H,25,34)/b23-12+.

What are the key properties of 4-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?

4-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 481.49 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 11834486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).