N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methoxyphenyl)prop-2-enamide

C28H27FN4O2S — CID 74501864

About N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methoxyphenyl)prop-2-enamide

N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 74501864) has the molecular formula C28H27FN4O2S and a molecular weight of 502.62 g/mol. Its IUPAC name is N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methoxyphenyl)prop-2-enamide
• PubChem CID: 74501864
• Molecular Formula: C28H27FN4O2S
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.18
• IUPAC Name: N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(C=CC(=O)NC(Cc2ccccc2)c2nnc(SCc3ccccc3F)n2C)cc1
• InChI: InChI=1S/C28H27FN4O2S/c1-33-27(31-32-28(33)36-19-22-10-6-7-11-24(22)29)25(18-21-8-4-3-5-9-21)30-26(34)17-14-20-12-15-23(35-2)16-13-20/h3-17,25H,18-19H2,1-2H3,(H,30,34)
• InChIKey: HNMXMBODOVUZKF-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methoxyphenyl)prop-2-enamide?

The IUPAC name of N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 74501864) is N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methoxyphenyl)prop-2-enamide?

The canonical SMILES for N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)NC(Cc2ccccc2)c2nnc(SCc3ccccc3F)n2C)cc1.

What is the InChIKey of N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methoxyphenyl)prop-2-enamide?

The InChIKey is HNMXMBODOVUZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O2S/c1-33-27(31-32-28(33)36-19-22-10-6-7-11-24(22)29)25(18-21-8-4-3-5-9-21)30-26(34)17-14-20-12-15-23(35-2)16-13-20/h3-17,25H,18-19H2,1-2H3,(H,30,34).

What are the key properties of N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methoxyphenyl)prop-2-enamide?

N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 502.62 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 74501864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).