N-(2,5-dimethylphenyl)-2-[[5-[(1-methylnaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H28N4O2S — CID 126360787

About N-(2,5-dimethylphenyl)-2-[[5-[(1-methylnaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,5-dimethylphenyl)-2-[[5-[(1-methylnaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126360787) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[[5-[(1-methylnaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,5-dimethylphenyl)-2-[[5-[(1-methylnaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 126360787
• Molecular Formula: C27H28N4O2S
• Molecular Weight: 472.61 g/mol
• Exact Mass: 472.19
• IUPAC Name: N-(2,5-dimethylphenyl)-2-[[5-[(1-methylnaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C27H28N4O2S/c1-5-14-31-25(16-33-24-13-12-21-8-6-7-9-22(21)20(24)4)29-30-27(31)34-17-26(32)28-23-15-18(2)10-11-19(23)3/h5-13,15H,1,14,16-17H2,2-4H3,(H,28,32)
• InChIKey: CICLYGFIENPJOU-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.61
LogP ≤ 5	5.85
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 N-(2,5-dimethylphenyl)-2-[[5-[(1-methylnaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2,5-dimethylphenyl)-2-[[5-[(1-methylnaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126360787) is N-(2,5-dimethylphenyl)-2-[[5-[(1-methylnaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2,5-dimethylphenyl)-2-[[5-[(1-methylnaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1cc(C)ccc1C.

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

The InChIKey is CICLYGFIENPJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-5-14-31-25(16-33-24-13-12-21-8-6-7-9-22(21)20(24)4)29-30-27(31)34-17-26(32)28-23-15-18(2)10-11-19(23)3/h5-13,15H,1,14,16-17H2,2-4H3,(H,28,32).

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

N-(2,5-dimethylphenyl)-2-[[5-[(1-methylnaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 472.61 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethylphenyl)-2-[[5-[(1-methylnaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126360787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).