4-[(Z)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione

C23H18ClN5O4S — CID 126058356

About 4-[(Z)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione

4-[(Z)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 126058356) has the molecular formula C23H18ClN5O4S and a molecular weight of 495.95 g/mol. Its IUPAC name is 4-[(Z)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[(Z)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
• PubChem CID: 126058356
• Molecular Formula: C23H18ClN5O4S
• Molecular Weight: 495.95 g/mol
• Exact Mass: 495.08
• IUPAC Name: 4-[(Z)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
• SMILES: COc1cc(/C=N\n2c(-c3ccccc3)n[nH]c2=S)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C23H18ClN5O4S/c1-32-20-12-16(13-25-28-22(26-27-23(28)34)17-5-3-2-4-6-17)11-19(24)21(20)33-14-15-7-9-18(10-8-15)29(30)31/h2-13H,14H2,1H3,(H,27,34)/b25-13-
• InChIKey: FHMJCTIIDXSYQK-MXAYSNPKSA-N
• XLogP: 5.64
• TPSA: 107.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.95
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(Z)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[(Z)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 126058356) is 4-[(Z)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 4-[(Z)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is COc1cc(/C=N\n2c(-c3ccccc3)n[nH]c2=S)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is FHMJCTIIDXSYQK-MXAYSNPKSA-N. The full InChI is InChI=1S/C23H18ClN5O4S/c1-32-20-12-16(13-25-28-22(26-27-23(28)34)17-5-3-2-4-6-17)11-19(24)21(20)33-14-15-7-9-18(10-8-15)29(30)31/h2-13H,14H2,1H3,(H,27,34)/b25-13-.

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

4-[(Z)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 495.95 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 126058356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).