2-[[5-(1-adamantylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide

C25H32N4OS — CID 17255132

About 2-[[5-(1-adamantylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide

2-[[5-(1-adamantylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 17255132) has the molecular formula C25H32N4OS and a molecular weight of 436.63 g/mol. Its IUPAC name is 2-[[5-(1-adamantylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(1-adamantylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
• PubChem CID: 17255132
• Molecular Formula: C25H32N4OS
• Molecular Weight: 436.63 g/mol
• Exact Mass: 436.23
• IUPAC Name: 2-[[5-(1-adamantylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
• SMILES: C=CCn1c(CC23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1cccc(C)c1
• InChI: InChI=1S/C25H32N4OS/c1-3-7-29-22(15-25-12-18-9-19(13-25)11-20(10-18)14-25)27-28-24(29)31-16-23(30)26-21-6-4-5-17(2)8-21/h3-6,8,18-20H,1,7,9-16H2,2H3,(H,26,30)
• InChIKey: ZSGYNSNEJPYWCX-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.63
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(1-adamantylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 17255132) is 2-[[5-(1-adamantylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[[5-(1-adamantylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide is C=CCn1c(CC23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1cccc(C)c1.

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

The InChIKey is ZSGYNSNEJPYWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4OS/c1-3-7-29-22(15-25-12-18-9-19(13-25)11-20(10-18)14-25)27-28-24(29)31-16-23(30)26-21-6-4-5-17(2)8-21/h3-6,8,18-20H,1,7,9-16H2,2H3,(H,26,30).

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

2-[[5-(1-adamantylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 436.63 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(1-adamantylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 17255132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).