2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide

C30H29N5O2S — CID 3138235

About 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide

2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide (PubChem CID 3138235) has the molecular formula C30H29N5O2S and a molecular weight of 523.66 g/mol. Its IUPAC name is 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide.

Molecular Properties

• Compound Name: 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
• PubChem CID: 3138235
• Molecular Formula: C30H29N5O2S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.20
• IUPAC Name: 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
• SMILES: CCOc1ccc(NCc2nnc(SC(C)C(=O)Nc3cccc4ccccc34)n2-c2ccccc2)cc1
• InChI: InChI=1S/C30H29N5O2S/c1-3-37-25-18-16-23(17-19-25)31-20-28-33-34-30(35(28)24-12-5-4-6-13-24)38-21(2)29(36)32-27-15-9-11-22-10-7-8-14-26(22)27/h4-19,21,31H,3,20H2,1-2H3,(H,32,36)
• InChIKey: ZHERMSMUYLZXCK-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?

The IUPAC name of 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide (CID 3138235) is 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide.

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

The canonical SMILES for 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide is CCOc1ccc(NCc2nnc(SC(C)C(=O)Nc3cccc4ccccc34)n2-c2ccccc2)cc1.

What is the InChIKey of 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?

The InChIKey is ZHERMSMUYLZXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2S/c1-3-37-25-18-16-23(17-19-25)31-20-28-33-34-30(35(28)24-12-5-4-6-13-24)38-21(2)29(36)32-27-15-9-11-22-10-7-8-14-26(22)27/h4-19,21,31H,3,20H2,1-2H3,(H,32,36).

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

2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide has a molecular weight of 523.66 g/mol, XLogP of 6.55, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide is sourced from PubChem (CID 3138235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).