2-[[5-[(2,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

C20H26N4O3S — CID 66521775

About 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

2-[[5-[(2,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 66521775) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
• PubChem CID: 66521775
• Molecular Formula: C20H26N4O3S
• Molecular Weight: 402.52 g/mol
• Exact Mass: 402.17
• IUPAC Name: 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
• SMILES: C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)N1CCOCC1
• InChI: InChI=1S/C20H26N4O3S/c1-4-7-24-18(13-27-17-12-15(2)5-6-16(17)3)21-22-20(24)28-14-19(25)23-8-10-26-11-9-23/h4-6,12H,1,7-11,13-14H2,2-3H3
• InChIKey: NUDHLUFNEALDPY-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 69.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.52
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?

The IUPAC name of 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 66521775) is 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.

What is the SMILES notation for 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?

The canonical SMILES for 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)N1CCOCC1.

What is the InChIKey of 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?

The InChIKey is NUDHLUFNEALDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-4-7-24-18(13-27-17-12-15(2)5-6-16(17)3)21-22-20(24)28-14-19(25)23-8-10-26-11-9-23/h4-6,12H,1,7-11,13-14H2,2-3H3.

What are the key properties of 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?

2-[[5-[(2,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 402.52 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 66521775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).