4-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

C23H22BrN5O2S — CID 66541583

About 4-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

4-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 66541583) has the molecular formula C23H22BrN5O2S and a molecular weight of 512.43 g/mol. Its IUPAC name is 4-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
• PubChem CID: 66541583
• Molecular Formula: C23H22BrN5O2S
• Molecular Weight: 512.43 g/mol
• Exact Mass: 511.07
• IUPAC Name: 4-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
• SMILES: CCOc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)c(Br)cc1OCc1ccccc1
• InChI: InChI=1S/C23H22BrN5O2S/c1-2-30-20-12-18(19(24)13-21(20)31-15-16-6-4-3-5-7-16)14-26-29-22(27-28-23(29)32)17-8-10-25-11-9-17/h3-13,26H,2,14-15H2,1H3,(H,28,32)
• InChIKey: ARCRTZHFXPWDNH-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 76.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.43
LogP ≤ 5	5.49
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-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 66541583) is 4-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 4-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 4-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is CCOc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)c(Br)cc1OCc1ccccc1.

What is the InChIKey of 4-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?

The InChIKey is ARCRTZHFXPWDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN5O2S/c1-2-30-20-12-18(19(24)13-21(20)31-15-16-6-4-3-5-7-16)14-26-29-22(27-28-23(29)32)17-8-10-25-11-9-17/h3-13,26H,2,14-15H2,1H3,(H,28,32).

What are the key properties of 4-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?

4-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 512.43 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 66541583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).