4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

C23H22ClN5O2S — CID 4726468

About 4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 4726468) has the molecular formula C23H22ClN5O2S and a molecular weight of 467.98 g/mol. Its IUPAC name is 4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
• PubChem CID: 4726468
• Molecular Formula: C23H22ClN5O2S
• Molecular Weight: 467.98 g/mol
• Exact Mass: 467.12
• IUPAC Name: 4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
• SMILES: CCOc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C23H22ClN5O2S/c1-2-30-21-13-16(7-8-20(21)31-15-18-5-3-4-6-19(18)24)14-26-29-22(27-28-23(29)32)17-9-11-25-12-10-17/h3-13,26H,2,14-15H2,1H3,(H,28,32)
• InChIKey: IEMYAQPQGYKARW-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 76.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.98
LogP ≤ 5	5.38
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-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 4726468) is 4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is CCOc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)ccc1OCc1ccccc1Cl.

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

The InChIKey is IEMYAQPQGYKARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2S/c1-2-30-21-13-16(7-8-20(21)31-15-18-5-3-4-6-19(18)24)14-26-29-22(27-28-23(29)32)17-9-11-25-12-10-17/h3-13,26H,2,14-15H2,1H3,(H,28,32).

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

4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 467.98 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4726468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).