2-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione

C24H28N4OS — CID 47089126

About 2-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione

2-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione (PubChem CID 47089126) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is 2-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 2-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
• PubChem CID: 47089126
• Molecular Formula: C24H28N4OS
• Molecular Weight: 420.58 g/mol
• Exact Mass: 420.20
• IUPAC Name: 2-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
• SMILES: COc1ccc(-c2nn(CN(C3CC3)C3CCCc4ccccc43)c(=S)n2C)cc1
• InChI: InChI=1S/C24H28N4OS/c1-26-23(18-10-14-20(29-2)15-11-18)25-28(24(26)30)16-27(19-12-13-19)22-9-5-7-17-6-3-4-8-21(17)22/h3-4,6,8,10-11,14-15,19,22H,5,7,9,12-13,16H2,1-2H3
• InChIKey: OPZVJZACBPMJSH-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 35.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.58
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
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 2-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione?

The IUPAC name of 2-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione (CID 47089126) is 2-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione.

What is the SMILES notation for 2-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione?

The canonical SMILES for 2-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione is COc1ccc(-c2nn(CN(C3CC3)C3CCCc4ccccc43)c(=S)n2C)cc1.

What is the InChIKey of 2-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione?

The InChIKey is OPZVJZACBPMJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4OS/c1-26-23(18-10-14-20(29-2)15-11-18)25-28(24(26)30)16-27(19-12-13-19)22-9-5-7-17-6-3-4-8-21(17)22/h3-4,6,8,10-11,14-15,19,22H,5,7,9,12-13,16H2,1-2H3.

What are the key properties of 2-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione?

2-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 420.58 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 47089126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).