4-methyl-2-[[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione

C23H25N5S2 — CID 17468242

About 4-methyl-2-[[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione

4-methyl-2-[[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione (PubChem CID 17468242) has the molecular formula C23H25N5S2 and a molecular weight of 435.62 g/mol. Its IUPAC name is 4-methyl-2-[[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 4-methyl-2-[[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
• PubChem CID: 17468242
• Molecular Formula: C23H25N5S2
• Molecular Weight: 435.62 g/mol
• Exact Mass: 435.16
• IUPAC Name: 4-methyl-2-[[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
• SMILES: Cc1ccc(CN(CCc2ccccc2)Cn2nc(-c3cccnc3)n(C)c2=S)s1
• InChI: InChI=1S/C23H25N5S2/c1-18-10-11-21(30-18)16-27(14-12-19-7-4-3-5-8-19)17-28-23(29)26(2)22(25-28)20-9-6-13-24-15-20/h3-11,13,15H,12,14,16-17H2,1-2H3
• InChIKey: MAXNAANCQBMVSU-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 38.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.62
LogP ≤ 5	5.09
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 4-methyl-2-[[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?

The IUPAC name of 4-methyl-2-[[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione (CID 17468242) is 4-methyl-2-[[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione.

What is the SMILES notation for 4-methyl-2-[[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?

The canonical SMILES for 4-methyl-2-[[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione is Cc1ccc(CN(CCc2ccccc2)Cn2nc(-c3cccnc3)n(C)c2=S)s1.

What is the InChIKey of 4-methyl-2-[[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?

The InChIKey is MAXNAANCQBMVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5S2/c1-18-10-11-21(30-18)16-27(14-12-19-7-4-3-5-8-19)17-28-23(29)26(2)22(25-28)20-9-6-13-24-15-20/h3-11,13,15H,12,14,16-17H2,1-2H3.

What are the key properties of 4-methyl-2-[[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?

4-methyl-2-[[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione has a molecular weight of 435.62 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-[[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 17468242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).