5-(2-methylphenyl)-3-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-1,3,4-oxadiazole-2-thione

C21H22N6OS — CID 9285090

About 5-(2-methylphenyl)-3-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-1,3,4-oxadiazole-2-thione

5-(2-methylphenyl)-3-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 9285090) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is 5-(2-methylphenyl)-3-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

• Compound Name: 5-(2-methylphenyl)-3-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-1,3,4-oxadiazole-2-thione
• PubChem CID: 9285090
• Molecular Formula: C21H22N6OS
• Molecular Weight: 406.52 g/mol
• Exact Mass: 406.16
• IUPAC Name: 5-(2-methylphenyl)-3-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-1,3,4-oxadiazole-2-thione
• SMILES: Cc1ccccc1-c1nn(CN(C)[C@@H](C)c2ccc(-n3cncn3)cc2)c(=S)o1
• InChI: InChI=1S/C21H22N6OS/c1-15-6-4-5-7-19(15)20-24-27(21(29)28-20)14-25(3)16(2)17-8-10-18(11-9-17)26-13-22-12-23-26/h4-13,16H,14H2,1-3H3/t16-/m0/s1
• InChIKey: RISZNUXFXNTGNL-INIZCTEOSA-N
• XLogP: 4.41
• TPSA: 64.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.52
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylphenyl)-3-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-1,3,4-oxadiazole-2-thione?

The IUPAC name of 5-(2-methylphenyl)-3-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-1,3,4-oxadiazole-2-thione (CID 9285090) is 5-(2-methylphenyl)-3-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-1,3,4-oxadiazole-2-thione.

What is the SMILES notation for 5-(2-methylphenyl)-3-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-1,3,4-oxadiazole-2-thione?

The canonical SMILES for 5-(2-methylphenyl)-3-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-1,3,4-oxadiazole-2-thione is Cc1ccccc1-c1nn(CN(C)[C@@H](C)c2ccc(-n3cncn3)cc2)c(=S)o1.

What is the InChIKey of 5-(2-methylphenyl)-3-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-1,3,4-oxadiazole-2-thione?

The InChIKey is RISZNUXFXNTGNL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-15-6-4-5-7-19(15)20-24-27(21(29)28-20)14-25(3)16(2)17-8-10-18(11-9-17)26-13-22-12-23-26/h4-13,16H,14H2,1-3H3/t16-/m0/s1.

What are the key properties of 5-(2-methylphenyl)-3-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-1,3,4-oxadiazole-2-thione?

5-(2-methylphenyl)-3-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 406.52 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-methylphenyl)-3-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 9285090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).