2-[[(4-ethylphenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione

C25H27N5OS — CID 27369295

About 2-[[(4-ethylphenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione

2-[[(4-ethylphenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 27369295) has the molecular formula C25H27N5OS and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-[[(4-ethylphenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 2-[[(4-ethylphenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
• PubChem CID: 27369295
• Molecular Formula: C25H27N5OS
• Molecular Weight: 445.59 g/mol
• Exact Mass: 445.19
• IUPAC Name: 2-[[(4-ethylphenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
• SMILES: CCc1ccc(CN(C)Cn2nc(-c3ccncc3)n(-c3ccc(OC)cc3)c2=S)cc1
• InChI: InChI=1S/C25H27N5OS/c1-4-19-5-7-20(8-6-19)17-28(2)18-29-25(32)30(22-9-11-23(31-3)12-10-22)24(27-29)21-13-15-26-16-14-21/h5-16H,4,17-18H2,1-3H3
• InChIKey: FONXJQRPJJTSCC-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 48.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.59
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
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 2-[[(4-ethylphenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione?

The IUPAC name of 2-[[(4-ethylphenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 27369295) is 2-[[(4-ethylphenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione.

What is the SMILES notation for 2-[[(4-ethylphenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione?

The canonical SMILES for 2-[[(4-ethylphenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione is CCc1ccc(CN(C)Cn2nc(-c3ccncc3)n(-c3ccc(OC)cc3)c2=S)cc1.

What is the InChIKey of 2-[[(4-ethylphenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione?

The InChIKey is FONXJQRPJJTSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5OS/c1-4-19-5-7-20(8-6-19)17-28(2)18-29-25(32)30(22-9-11-23(31-3)12-10-22)24(27-29)21-13-15-26-16-14-21/h5-16H,4,17-18H2,1-3H3.

What are the key properties of 2-[[(4-ethylphenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione?

2-[[(4-ethylphenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 445.59 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4-ethylphenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 27369295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).