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

C25H24N4OS — CID 112782144

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

2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide (PubChem CID 112782144) has the molecular formula C25H24N4OS and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide.

Molecular Properties

• Compound Name: 2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
• PubChem CID: 112782144
• Molecular Formula: C25H24N4OS
• Molecular Weight: 428.56 g/mol
• Exact Mass: 428.17
• IUPAC Name: 2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
• SMILES: C=CCn1c(SC(C)C(=O)Nc2cccc3ccccc23)nnc1-c1cccc(C)c1
• InChI: InChI=1S/C25H24N4OS/c1-4-15-29-23(20-12-7-9-17(2)16-20)27-28-25(29)31-18(3)24(30)26-22-14-8-11-19-10-5-6-13-21(19)22/h4-14,16,18H,1,15H2,2-3H3,(H,26,30)
• InChIKey: PTZDMOAYMKVSLE-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.56
LogP ≤ 5	5.71
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-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?

The IUPAC name of 2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide (CID 112782144) is 2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide.

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

The canonical SMILES for 2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide is C=CCn1c(SC(C)C(=O)Nc2cccc3ccccc23)nnc1-c1cccc(C)c1.

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

The InChIKey is PTZDMOAYMKVSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4OS/c1-4-15-29-23(20-12-7-9-17(2)16-20)27-28-25(29)31-18(3)24(30)26-22-14-8-11-19-10-5-6-13-21(19)22/h4-14,16,18H,1,15H2,2-3H3,(H,26,30).

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

2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide has a molecular weight of 428.56 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide is sourced from PubChem (CID 112782144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).