N-[4-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-3-phenylprop-2-enamide

C28H28N4OS — CID 2921241

About N-[4-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-3-phenylprop-2-enamide

N-[4-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-3-phenylprop-2-enamide (PubChem CID 2921241) has the molecular formula C28H28N4OS and a molecular weight of 468.63 g/mol. Its IUPAC name is N-[4-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-3-phenylprop-2-enamide
• PubChem CID: 2921241
• Molecular Formula: C28H28N4OS
• Molecular Weight: 468.63 g/mol
• Exact Mass: 468.20
• IUPAC Name: N-[4-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-3-phenylprop-2-enamide
• SMILES: Cc1cc(C)c(CSc2nnc(-c3ccc(NC(=O)C=Cc4ccccc4)cc3)n2C)c(C)c1
• InChI: InChI=1S/C28H28N4OS/c1-19-16-20(2)25(21(3)17-19)18-34-28-31-30-27(32(28)4)23-11-13-24(14-12-23)29-26(33)15-10-22-8-6-5-7-9-22/h5-17H,18H2,1-4H3,(H,29,33)
• InChIKey: HWZGHTYMRTWALO-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.63
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-3-phenylprop-2-enamide?

The IUPAC name of N-[4-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-3-phenylprop-2-enamide (CID 2921241) is N-[4-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-3-phenylprop-2-enamide.

What is the SMILES notation for N-[4-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-3-phenylprop-2-enamide?

The canonical SMILES for N-[4-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-3-phenylprop-2-enamide is Cc1cc(C)c(CSc2nnc(-c3ccc(NC(=O)C=Cc4ccccc4)cc3)n2C)c(C)c1.

What is the InChIKey of N-[4-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-3-phenylprop-2-enamide?

The InChIKey is HWZGHTYMRTWALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4OS/c1-19-16-20(2)25(21(3)17-19)18-34-28-31-30-27(32(28)4)23-11-13-24(14-12-23)29-26(33)15-10-22-8-6-5-7-9-22/h5-17H,18H2,1-4H3,(H,29,33).

What are the key properties of N-[4-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-3-phenylprop-2-enamide?

N-[4-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-3-phenylprop-2-enamide has a molecular weight of 468.63 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 2921241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).