N-(3-methylsulfanylphenyl)-2-[[4-prop-2-enyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H28N4O2S2 — CID 1299868

About N-(3-methylsulfanylphenyl)-2-[[4-prop-2-enyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-methylsulfanylphenyl)-2-[[4-prop-2-enyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1299868) has the molecular formula C25H28N4O2S2 and a molecular weight of 480.66 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-2-[[4-prop-2-enyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-methylsulfanylphenyl)-2-[[4-prop-2-enyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 1299868
• Molecular Formula: C25H28N4O2S2
• Molecular Weight: 480.66 g/mol
• Exact Mass: 480.17
• IUPAC Name: N-(3-methylsulfanylphenyl)-2-[[4-prop-2-enyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1cccc(SC)c1
• InChI: InChI=1S/C25H28N4O2S2/c1-3-13-29-23(16-31-21-12-11-18-7-4-5-8-19(18)14-21)27-28-25(29)33-17-24(30)26-20-9-6-10-22(15-20)32-2/h3,6,9-12,14-15H,1,4-5,7-8,13,16-17H2,2H3,(H,26,30)
• InChIKey: FTJDMFQSIVTYJY-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.66
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
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 N-(3-methylsulfanylphenyl)-2-[[4-prop-2-enyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(3-methylsulfanylphenyl)-2-[[4-prop-2-enyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1299868) is N-(3-methylsulfanylphenyl)-2-[[4-prop-2-enyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(3-methylsulfanylphenyl)-2-[[4-prop-2-enyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1cccc(SC)c1.

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

The InChIKey is FTJDMFQSIVTYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S2/c1-3-13-29-23(16-31-21-12-11-18-7-4-5-8-19(18)14-21)27-28-25(29)33-17-24(30)26-20-9-6-10-22(15-20)32-2/h3,6,9-12,14-15H,1,4-5,7-8,13,16-17H2,2H3,(H,26,30).

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

N-(3-methylsulfanylphenyl)-2-[[4-prop-2-enyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 480.66 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylsulfanylphenyl)-2-[[4-prop-2-enyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1299868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).