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

C26H22FN5O3S — CID 3684495

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

N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 3684495) has the molecular formula C26H22FN5O3S and a molecular weight of 503.56 g/mol. Its IUPAC name is N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 3684495
• Molecular Formula: C26H22FN5O3S
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.14
• IUPAC Name: N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
• SMILES: Cc1ccc(-n2c(CNC(=O)C=Cc3ccc([N+](=O)[O-])cc3)nnc2SCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C26H22FN5O3S/c1-18-2-11-22(12-3-18)31-24(29-30-26(31)36-17-20-4-9-21(27)10-5-20)16-28-25(33)15-8-19-6-13-23(14-7-19)32(34)35/h2-15H,16-17H2,1H3,(H,28,33)
• InChIKey: ULEGFVMGVUVSPA-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide (CID 3684495) is N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide.

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

The canonical SMILES for N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide is Cc1ccc(-n2c(CNC(=O)C=Cc3ccc([N+](=O)[O-])cc3)nnc2SCc2ccc(F)cc2)cc1.

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

The InChIKey is ULEGFVMGVUVSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O3S/c1-18-2-11-22(12-3-18)31-24(29-30-26(31)36-17-20-4-9-21(27)10-5-20)16-28-25(33)15-8-19-6-13-23(14-7-19)32(34)35/h2-15H,16-17H2,1H3,(H,28,33).

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

N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 503.56 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3684495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).