2-[[5-[(1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C25H28N4O2S — CID 4537377

About 2-[[5-[(1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[5-[(1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 4537377) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-[[5-[(1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[[5-[(1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
• PubChem CID: 4537377
• Molecular Formula: C25H28N4O2S
• Molecular Weight: 448.59 g/mol
• Exact Mass: 448.19
• IUPAC Name: 2-[[5-[(1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
• SMILES: C=CCn1c(COc2ccc3c(c2C)CCCC3)nnc1SCC(=O)Nc1ccccc1
• InChI: InChI=1S/C25H28N4O2S/c1-3-15-29-23(16-31-22-14-13-19-9-7-8-12-21(19)18(22)2)27-28-25(29)32-17-24(30)26-20-10-5-4-6-11-20/h3-6,10-11,13-14H,1,7-9,12,15-17H2,2H3,(H,26,30)
• InChIKey: JYLKRNRYZHRXAN-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.59
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
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 2-[[5-[(1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?

The IUPAC name of 2-[[5-[(1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 4537377) is 2-[[5-[(1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

What is the SMILES notation for 2-[[5-[(1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?

The canonical SMILES for 2-[[5-[(1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is C=CCn1c(COc2ccc3c(c2C)CCCC3)nnc1SCC(=O)Nc1ccccc1.

What is the InChIKey of 2-[[5-[(1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?

The InChIKey is JYLKRNRYZHRXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-3-15-29-23(16-31-22-14-13-19-9-7-8-12-21(19)18(22)2)27-28-25(29)32-17-24(30)26-20-10-5-4-6-11-20/h3-6,10-11,13-14H,1,7-9,12,15-17H2,2H3,(H,26,30).

What are the key properties of 2-[[5-[(1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?

2-[[5-[(1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 448.59 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 4537377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).