4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione

C24H21Cl2FN4O3S — CID 66540389

About 4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione

4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 66540389) has the molecular formula C24H21Cl2FN4O3S and a molecular weight of 535.43 g/mol. Its IUPAC name is 4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
• PubChem CID: 66540389
• Molecular Formula: C24H21Cl2FN4O3S
• Molecular Weight: 535.43 g/mol
• Exact Mass: 534.07
• IUPAC Name: 4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
• SMILES: COc1cc(CNn2c(-c3ccccc3OC)n[nH]c2=S)c(Cl)cc1OCc1c(F)cccc1Cl
• InChI: InChI=1S/C24H21Cl2FN4O3S/c1-32-20-9-4-3-6-15(20)23-29-30-24(35)31(23)28-12-14-10-21(33-2)22(11-18(14)26)34-13-16-17(25)7-5-8-19(16)27/h3-11,28H,12-13H2,1-2H3,(H,30,35)
• InChIKey: YMPRKRWWFKURDU-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 73.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.43
LogP ≤ 5	6.39
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-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 66540389) is 4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)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-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1cc(CNn2c(-c3ccccc3OC)n[nH]c2=S)c(Cl)cc1OCc1c(F)cccc1Cl.

What is the InChIKey of 4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?

The InChIKey is YMPRKRWWFKURDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2FN4O3S/c1-32-20-9-4-3-6-15(20)23-29-30-24(35)31(23)28-12-14-10-21(33-2)22(11-18(14)26)34-13-16-17(25)7-5-8-19(16)27/h3-11,28H,12-13H2,1-2H3,(H,30,35).

What are the key properties of 4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?

4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 535.43 g/mol, XLogP of 6.39, 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-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 66540389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).