2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione

C21H30N4O3S — CID 2342737

About 2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione

2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 2342737) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione
• PubChem CID: 2342737
• Molecular Formula: C21H30N4O3S
• Molecular Weight: 418.56 g/mol
• Exact Mass: 418.20
• IUPAC Name: 2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione
• SMILES: COc1ccc(-c2nn(CN3C[C@H](C)O[C@@H](C)C3)c(=S)n2C[C@H]2CCCO2)cc1
• InChI: InChI=1S/C21H30N4O3S/c1-15-11-23(12-16(2)28-15)14-25-21(29)24(13-19-5-4-10-27-19)20(22-25)17-6-8-18(26-3)9-7-17/h6-9,15-16,19H,4-5,10-14H2,1-3H3/t15-,16-,19+/m0/s1
• InChIKey: GDHNBGQRAPLEDW-TXPKVOOTSA-N
• XLogP: 3.34
• TPSA: 53.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.56
LogP ≤ 5	3.34
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 2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione?

The IUPAC name of 2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione (CID 2342737) is 2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione.

What is the SMILES notation for 2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione?

The canonical SMILES for 2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione is COc1ccc(-c2nn(CN3C[C@H](C)O[C@@H](C)C3)c(=S)n2C[C@H]2CCCO2)cc1.

What is the InChIKey of 2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione?

The InChIKey is GDHNBGQRAPLEDW-TXPKVOOTSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-15-11-23(12-16(2)28-15)14-25-21(29)24(13-19-5-4-10-27-19)20(22-25)17-6-8-18(26-3)9-7-17/h6-9,15-16,19H,4-5,10-14H2,1-3H3/t15-,16-,19+/m0/s1.

What are the key properties of 2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione?

2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 418.56 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 2342737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).