3-(2-chlorophenyl)-4-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

C20H15ClN4OS — CID 9174663

About 3-(2-chlorophenyl)-4-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(2-chlorophenyl)-4-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 9174663) has the molecular formula C20H15ClN4OS and a molecular weight of 394.89 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-4-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
• PubChem CID: 9174663
• Molecular Formula: C20H15ClN4OS
• Molecular Weight: 394.89 g/mol
• Exact Mass: 394.07
• IUPAC Name: 3-(2-chlorophenyl)-4-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
• SMILES: COc1ccc2cc(/C=N\n3c(-c4ccccc4Cl)n[nH]c3=S)ccc2c1
• InChI: InChI=1S/C20H15ClN4OS/c1-26-16-9-8-14-10-13(6-7-15(14)11-16)12-22-25-19(23-24-20(25)27)17-4-2-3-5-18(17)21/h2-12H,1H3,(H,24,27)/b22-12-
• InChIKey: VURUIQPCKATUNI-UUYOSTAYSA-N
• XLogP: 5.31
• TPSA: 55.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.89
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-4-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?

The IUPAC name of 3-(2-chlorophenyl)-4-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 9174663) is 3-(2-chlorophenyl)-4-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 3-(2-chlorophenyl)-4-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 3-(2-chlorophenyl)-4-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is COc1ccc2cc(/C=N\n3c(-c4ccccc4Cl)n[nH]c3=S)ccc2c1.

What is the InChIKey of 3-(2-chlorophenyl)-4-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?

The InChIKey is VURUIQPCKATUNI-UUYOSTAYSA-N. The full InChI is InChI=1S/C20H15ClN4OS/c1-26-16-9-8-14-10-13(6-7-15(14)11-16)12-22-25-19(23-24-20(25)27)17-4-2-3-5-18(17)21/h2-12H,1H3,(H,24,27)/b22-12-.

What are the key properties of 3-(2-chlorophenyl)-4-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?

3-(2-chlorophenyl)-4-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 394.89 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-4-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9174663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).