4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione

C20H16Cl2N4O2S — CID 4726921

About 4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione

4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 4726921) has the molecular formula C20H16Cl2N4O2S and a molecular weight of 447.35 g/mol. Its IUPAC name is 4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
• PubChem CID: 4726921
• Molecular Formula: C20H16Cl2N4O2S
• Molecular Weight: 447.35 g/mol
• Exact Mass: 446.04
• IUPAC Name: 4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
• SMILES: COc1ccccc1-c1n[nH]c(=S)n1NCc1ccc(-c2cc(Cl)ccc2Cl)o1
• InChI: InChI=1S/C20H16Cl2N4O2S/c1-27-17-5-3-2-4-14(17)19-24-25-20(29)26(19)23-11-13-7-9-18(28-13)15-10-12(21)6-8-16(15)22/h2-10,23H,11H2,1H3,(H,25,29)
• InChIKey: FLCBTSSUXKMKHN-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 68.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.35
LogP ≤ 5	5.93
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-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 4726921) is 4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccccc1-c1n[nH]c(=S)n1NCc1ccc(-c2cc(Cl)ccc2Cl)o1.

What is the InChIKey of 4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?

The InChIKey is FLCBTSSUXKMKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O2S/c1-27-17-5-3-2-4-14(17)19-24-25-20(29)26(19)23-11-13-7-9-18(28-13)15-10-12(21)6-8-16(15)22/h2-10,23H,11H2,1H3,(H,25,29).

What are the key properties of 4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?

4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 447.35 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4726921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).