4-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione

C24H22Cl2N4O3S — CID 66539604

About 4-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione

4-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 66539604) has the molecular formula C24H22Cl2N4O3S and a molecular weight of 517.44 g/mol. Its IUPAC name is 4-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
• PubChem CID: 66539604
• Molecular Formula: C24H22Cl2N4O3S
• Molecular Weight: 517.44 g/mol
• Exact Mass: 516.08
• IUPAC Name: 4-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
• SMILES: COc1cc(CNn2c(-c3ccccc3OC)n[nH]c2=S)c(Cl)cc1OCc1ccccc1Cl
• InChI: InChI=1S/C24H22Cl2N4O3S/c1-31-20-10-6-4-8-17(20)23-28-29-24(34)30(23)27-13-16-11-21(32-2)22(12-19(16)26)33-14-15-7-3-5-9-18(15)25/h3-12,27H,13-14H2,1-2H3,(H,29,34)
• InChIKey: LGCHQCFPTUCNOU-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 73.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.44
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 66539604) is 4-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 4-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1cc(CNn2c(-c3ccccc3OC)n[nH]c2=S)c(Cl)cc1OCc1ccccc1Cl.

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

The InChIKey is LGCHQCFPTUCNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O3S/c1-31-20-10-6-4-8-17(20)23-28-29-24(34)30(23)27-13-16-11-21(32-2)22(12-19(16)26)33-14-15-7-3-5-9-18(15)25/h3-12,27H,13-14H2,1-2H3,(H,29,34).

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

4-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 517.44 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 66539604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).