4-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione

C21H25ClN4O2S — CID 66540641

About 4-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione

4-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 66540641) has the molecular formula C21H25ClN4O2S and a molecular weight of 432.98 g/mol. Its IUPAC name is 4-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
• PubChem CID: 66540641
• Molecular Formula: C21H25ClN4O2S
• Molecular Weight: 432.98 g/mol
• Exact Mass: 432.14
• IUPAC Name: 4-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
• SMILES: CCOc1cc(CNn2c(CC)n[nH]c2=S)c(Cl)cc1OCc1cccc(C)c1
• InChI: InChI=1S/C21H25ClN4O2S/c1-4-20-24-25-21(29)26(20)23-12-16-10-18(27-5-2)19(11-17(16)22)28-13-15-8-6-7-14(3)9-15/h6-11,23H,4-5,12-13H2,1-3H3,(H,25,29)
• InChIKey: NDWXXIOQTALKHN-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 64.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.98
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione (CID 66540641) is 4-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 4-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione is CCOc1cc(CNn2c(CC)n[nH]c2=S)c(Cl)cc1OCc1cccc(C)c1.

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

The InChIKey is NDWXXIOQTALKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2S/c1-4-20-24-25-21(29)26(20)23-12-16-10-18(27-5-2)19(11-17(16)22)28-13-15-8-6-7-14(3)9-15/h6-11,23H,4-5,12-13H2,1-3H3,(H,25,29).

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

4-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 432.98 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 66540641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).