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

C18H17BrClFN4O2S — CID 66543614

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

4-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 66543614) has the molecular formula C18H17BrClFN4O2S and a molecular weight of 487.78 g/mol. Its IUPAC name is 4-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
• PubChem CID: 66543614
• Molecular Formula: C18H17BrClFN4O2S
• Molecular Weight: 487.78 g/mol
• Exact Mass: 485.99
• IUPAC Name: 4-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
• SMILES: COc1ccc(Br)c(CNn2c(C)n[nH]c2=S)c1OCc1c(F)cccc1Cl
• InChI: InChI=1S/C18H17BrClFN4O2S/c1-10-23-24-18(28)25(10)22-8-11-13(19)6-7-16(26-2)17(11)27-9-12-14(20)4-3-5-15(12)21/h3-7,22H,8-9H2,1-2H3,(H,24,28)
• InChIKey: ZUMDTJVUYNWWHD-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 64.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.78
LogP ≤ 5	5.14
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-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 66543614) is 4-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 4-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 4-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione is COc1ccc(Br)c(CNn2c(C)n[nH]c2=S)c1OCc1c(F)cccc1Cl.

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

The InChIKey is ZUMDTJVUYNWWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClFN4O2S/c1-10-23-24-18(28)25(10)22-8-11-13(19)6-7-16(26-2)17(11)27-9-12-14(20)4-3-5-15(12)21/h3-7,22H,8-9H2,1-2H3,(H,24,28).

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

4-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 487.78 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 66543614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).