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

C19H12ClN5O3S — CID 5182692

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

3-(2-chlorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 5182692) has the molecular formula C19H12ClN5O3S and a molecular weight of 425.86 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
• PubChem CID: 5182692
• Molecular Formula: C19H12ClN5O3S
• Molecular Weight: 425.86 g/mol
• Exact Mass: 425.03
• IUPAC Name: 3-(2-chlorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
• SMILES: O=[N+]([O-])c1ccc(-c2ccc(C=Nn3c(-c4ccccc4Cl)n[nH]c3=S)o2)cc1
• InChI: InChI=1S/C19H12ClN5O3S/c20-16-4-2-1-3-15(16)18-22-23-19(29)24(18)21-11-14-9-10-17(28-14)12-5-7-13(8-6-12)25(26)27/h1-11H,(H,23,29)
• InChIKey: URYTUCHJWPRZRQ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 102.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.86
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 3-(2-chlorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 5182692) is 3-(2-chlorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 3-(2-chlorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1ccc(-c2ccc(C=Nn3c(-c4ccccc4Cl)n[nH]c3=S)o2)cc1.

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

The InChIKey is URYTUCHJWPRZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN5O3S/c20-16-4-2-1-3-15(16)18-22-23-19(29)24(18)21-11-14-9-10-17(28-14)12-5-7-13(8-6-12)25(26)27/h1-11H,(H,23,29).

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

3-(2-chlorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 425.86 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5182692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).