4-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione

C20H19ClN4O2S — CID 110520653

About 4-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione

4-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 110520653) has the molecular formula C20H19ClN4O2S and a molecular weight of 414.92 g/mol. Its IUPAC name is 4-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
• PubChem CID: 110520653
• Molecular Formula: C20H19ClN4O2S
• Molecular Weight: 414.92 g/mol
• Exact Mass: 414.09
• IUPAC Name: 4-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
• SMILES: S=c1[nH]nc(C2CCCO2)n1/N=C\c1cccc(OCc2ccc(Cl)cc2)c1
• InChI: InChI=1S/C20H19ClN4O2S/c21-16-8-6-14(7-9-16)13-27-17-4-1-3-15(11-17)12-22-25-19(23-24-20(25)28)18-5-2-10-26-18/h1,3-4,6-9,11-12,18H,2,5,10,13H2,(H,24,28)/b22-12-
• InChIKey: JKRCXZAPFQXRRO-UUYOSTAYSA-N
• XLogP: 4.91
• TPSA: 64.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.92
LogP ≤ 5	4.91
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)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione (CID 110520653) is 4-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 4-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(C2CCCO2)n1/N=C\c1cccc(OCc2ccc(Cl)cc2)c1.

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

The InChIKey is JKRCXZAPFQXRRO-UUYOSTAYSA-N. The full InChI is InChI=1S/C20H19ClN4O2S/c21-16-8-6-14(7-9-16)13-27-17-4-1-3-15(11-17)12-22-25-19(23-24-20(25)28)18-5-2-10-26-18/h1,3-4,6-9,11-12,18H,2,5,10,13H2,(H,24,28)/b22-12-.

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

4-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 414.92 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110520653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).