N-methyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide

C24H28N4O2S — CID 39949102

About N-methyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide

N-methyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 39949102) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is N-methyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

• Compound Name: N-methyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
• PubChem CID: 39949102
• Molecular Formula: C24H28N4O2S
• Molecular Weight: 436.58 g/mol
• Exact Mass: 436.19
• IUPAC Name: N-methyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
• SMILES: C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)N(C)[C@@H](C)c1ccccc1
• InChI: InChI=1S/C24H28N4O2S/c1-5-14-28-22(16-30-21-13-9-10-18(2)15-21)25-26-24(28)31-17-23(29)27(4)19(3)20-11-7-6-8-12-20/h5-13,15,19H,1,14,16-17H2,2-4H3/t19-/m0/s1
• InChIKey: YHIYJNCFLVVGPU-IBGZPJMESA-N
• XLogP: 4.66
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.58
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?

The IUPAC name of N-methyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide (CID 39949102) is N-methyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide.

What is the SMILES notation for N-methyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?

The canonical SMILES for N-methyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide is C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)N(C)[C@@H](C)c1ccccc1.

What is the InChIKey of N-methyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?

The InChIKey is YHIYJNCFLVVGPU-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-5-14-28-22(16-30-21-13-9-10-18(2)15-21)25-26-24(28)31-17-23(29)27(4)19(3)20-11-7-6-8-12-20/h5-13,15,19H,1,14,16-17H2,2-4H3/t19-/m0/s1.

What are the key properties of N-methyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?

N-methyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 436.58 g/mol, XLogP of 4.66, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 39949102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).