3-butyl-4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

C21H23ClN4O2S — CID 110341619

About 3-butyl-4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

3-butyl-4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 110341619) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 g/mol. Its IUPAC name is 3-butyl-4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 3-butyl-4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
• PubChem CID: 110341619
• Molecular Formula: C21H23ClN4O2S
• Molecular Weight: 430.96 g/mol
• Exact Mass: 430.12
• IUPAC Name: 3-butyl-4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
• SMILES: CCCCc1n[nH]c(=S)n1/N=C/c1ccc(OC)c(OCc2ccc(Cl)cc2)c1
• InChI: InChI=1S/C21H23ClN4O2S/c1-3-4-5-20-24-25-21(29)26(20)23-13-16-8-11-18(27-2)19(12-16)28-14-15-6-9-17(22)10-7-15/h6-13H,3-5,14H2,1-2H3,(H,25,29)/b23-13+
• InChIKey: YJUOKQOYFBSOFQ-YDZHTSKRSA-N
• XLogP: 5.41
• 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	430.96
LogP ≤ 5	5.41
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 3-butyl-4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?

The IUPAC name of 3-butyl-4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 110341619) is 3-butyl-4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 3-butyl-4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 3-butyl-4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is CCCCc1n[nH]c(=S)n1/N=C/c1ccc(OC)c(OCc2ccc(Cl)cc2)c1.

What is the InChIKey of 3-butyl-4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?

The InChIKey is YJUOKQOYFBSOFQ-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H23ClN4O2S/c1-3-4-5-20-24-25-21(29)26(20)23-13-16-8-11-18(27-2)19(12-16)28-14-15-6-9-17(22)10-7-15/h6-13H,3-5,14H2,1-2H3,(H,25,29)/b23-13+.

What are the key properties of 3-butyl-4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?

3-butyl-4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 430.96 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110341619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).