4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione

C22H26N4O2S — CID 110338989

About 4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione

4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 110338989) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
• PubChem CID: 110338989
• Molecular Formula: C22H26N4O2S
• Molecular Weight: 410.54 g/mol
• Exact Mass: 410.18
• IUPAC Name: 4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
• SMILES: CCCc1n[nH]c(=S)n1/N=C\c1ccc(OCc2ccccc2C)c(OCC)c1
• InChI: InChI=1S/C22H26N4O2S/c1-4-8-21-24-25-22(29)26(21)23-14-17-11-12-19(20(13-17)27-5-2)28-15-18-10-7-6-9-16(18)3/h6-7,9-14H,4-5,8,15H2,1-3H3,(H,25,29)/b23-14-
• InChIKey: UWVXIJDBZZQQBD-UCQKPKSFSA-N
• XLogP: 5.06
• TPSA: 64.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.54
LogP ≤ 5	5.06
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-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione (CID 110338989) is 4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1/N=C\c1ccc(OCc2ccccc2C)c(OCC)c1.

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

The InChIKey is UWVXIJDBZZQQBD-UCQKPKSFSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-4-8-21-24-25-22(29)26(21)23-14-17-11-12-19(20(13-17)27-5-2)28-15-18-10-7-6-9-16(18)3/h6-7,9-14H,4-5,8,15H2,1-3H3,(H,25,29)/b23-14-.

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

4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 410.54 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110338989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).