N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide

C25H19Cl2FN4OS — CID 3549691

About N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide

N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide (PubChem CID 3549691) has the molecular formula C25H19Cl2FN4OS and a molecular weight of 513.43 g/mol. Its IUPAC name is N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide
• PubChem CID: 3549691
• Molecular Formula: C25H19Cl2FN4OS
• Molecular Weight: 513.43 g/mol
• Exact Mass: 512.06
• IUPAC Name: N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide
• SMILES: O=C(C=Cc1ccccc1)NCc1nnc(SCc2ccc(F)cc2)n1-c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C25H19Cl2FN4OS/c26-19-9-12-21(27)22(14-19)32-23(15-29-24(33)13-8-17-4-2-1-3-5-17)30-31-25(32)34-16-18-6-10-20(28)11-7-18/h1-14H,15-16H2,(H,29,33)
• InChIKey: KZJHSZZCQFZKCE-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.43
LogP ≤ 5	6.34
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-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide?

The IUPAC name of N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide (CID 3549691) is N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide.

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

The canonical SMILES for N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide is O=C(C=Cc1ccccc1)NCc1nnc(SCc2ccc(F)cc2)n1-c1cc(Cl)ccc1Cl.

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

The InChIKey is KZJHSZZCQFZKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2FN4OS/c26-19-9-12-21(27)22(14-19)32-23(15-29-24(33)13-8-17-4-2-1-3-5-17)30-31-25(32)34-16-18-6-10-20(28)11-7-18/h1-14H,15-16H2,(H,29,33).

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

N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide has a molecular weight of 513.43 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 3549691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).