N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-methoxybenzamide

C31H26FN5O4S — CID 42746692

About N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-methoxybenzamide

N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-methoxybenzamide (PubChem CID 42746692) has the molecular formula C31H26FN5O4S and a molecular weight of 583.65 g/mol. Its IUPAC name is N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-methoxybenzamide
• PubChem CID: 42746692
• Molecular Formula: C31H26FN5O4S
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.17
• IUPAC Name: N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)NC(Cc2ccccc2)c2nnc(SCc3ccc(F)cc3)n2-c2ccc([N+](=O)[O-])cc2)c1
• InChI: InChI=1S/C31H26FN5O4S/c1-41-27-9-5-8-23(19-27)30(38)33-28(18-21-6-3-2-4-7-21)29-34-35-31(42-20-22-10-12-24(32)13-11-22)36(29)25-14-16-26(17-15-25)37(39)40/h2-17,19,28H,18,20H2,1H3,(H,33,38)
• InChIKey: AESRZULGAOCEEF-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-methoxybenzamide?

The IUPAC name of N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-methoxybenzamide (CID 42746692) is N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-methoxybenzamide.

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

The canonical SMILES for N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-methoxybenzamide is COc1cccc(C(=O)NC(Cc2ccccc2)c2nnc(SCc3ccc(F)cc3)n2-c2ccc([N+](=O)[O-])cc2)c1.

What is the InChIKey of N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-methoxybenzamide?

The InChIKey is AESRZULGAOCEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O4S/c1-41-27-9-5-8-23(19-27)30(38)33-28(18-21-6-3-2-4-7-21)29-34-35-31(42-20-22-10-12-24(32)13-11-22)36(29)25-14-16-26(17-15-25)37(39)40/h2-17,19,28H,18,20H2,1H3,(H,33,38).

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

N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-methoxybenzamide has a molecular weight of 583.65 g/mol, XLogP of 6.33, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-methoxybenzamide is sourced from PubChem (CID 42746692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).