4-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

C18H16Cl2N4O2S — CID 40874425

About 4-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

4-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 40874425) has the molecular formula C18H16Cl2N4O2S and a molecular weight of 423.33 g/mol. Its IUPAC name is 4-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
• PubChem CID: 40874425
• Molecular Formula: C18H16Cl2N4O2S
• Molecular Weight: 423.33 g/mol
• Exact Mass: 422.04
• IUPAC Name: 4-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
• SMILES: CCOc1cc(/C=N\n2cn[nH]c2=S)ccc1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C18H16Cl2N4O2S/c1-2-25-17-8-12(9-22-24-11-21-23-18(24)27)4-6-16(17)26-10-13-3-5-14(19)15(20)7-13/h3-9,11H,2,10H2,1H3,(H,23,27)/b22-9-
• InChIKey: WPKBVUQSDKVFFX-AFPJDJCSSA-N
• XLogP: 5.11
• TPSA: 64.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.33
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 4-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 40874425) is 4-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 4-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 4-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is CCOc1cc(/C=N\n2cn[nH]c2=S)ccc1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 4-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?

The InChIKey is WPKBVUQSDKVFFX-AFPJDJCSSA-N. The full InChI is InChI=1S/C18H16Cl2N4O2S/c1-2-25-17-8-12(9-22-24-11-21-23-18(24)27)4-6-16(17)26-10-13-3-5-14(19)15(20)7-13/h3-9,11H,2,10H2,1H3,(H,23,27)/b22-9-.

What are the key properties of 4-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?

4-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 423.33 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 40874425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).