N-[(1S)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-phenylbenzamide

C26H25FN4O2S — CID 42482783

About N-[(1S)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-phenylbenzamide

N-[(1S)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-phenylbenzamide (PubChem CID 42482783) has the molecular formula C26H25FN4O2S and a molecular weight of 476.58 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-phenylbenzamide
• PubChem CID: 42482783
• Molecular Formula: C26H25FN4O2S
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.17
• IUPAC Name: N-[(1S)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-phenylbenzamide
• SMILES: C[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1nnc(SCCOc2ccc(F)cc2)n1C
• InChI: InChI=1S/C26H25FN4O2S/c1-18(28-25(32)21-10-8-20(9-11-21)19-6-4-3-5-7-19)24-29-30-26(31(24)2)34-17-16-33-23-14-12-22(27)13-15-23/h3-15,18H,16-17H2,1-2H3,(H,28,32)/t18-/m0/s1
• InChIKey: MLHDRDJLAGBZAJ-SFHVURJKSA-N
• XLogP: 5.28
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-phenylbenzamide?

The IUPAC name of N-[(1S)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-phenylbenzamide (CID 42482783) is N-[(1S)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-phenylbenzamide.

What is the SMILES notation for N-[(1S)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-phenylbenzamide?

The canonical SMILES for N-[(1S)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-phenylbenzamide is C[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1nnc(SCCOc2ccc(F)cc2)n1C.

What is the InChIKey of N-[(1S)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-phenylbenzamide?

The InChIKey is MLHDRDJLAGBZAJ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H25FN4O2S/c1-18(28-25(32)21-10-8-20(9-11-21)19-6-4-3-5-7-19)24-29-30-26(31(24)2)34-17-16-33-23-14-12-22(27)13-15-23/h3-15,18H,16-17H2,1-2H3,(H,28,32)/t18-/m0/s1.

What are the key properties of N-[(1S)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-phenylbenzamide?

N-[(1S)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-phenylbenzamide has a molecular weight of 476.58 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-phenylbenzamide is sourced from PubChem (CID 42482783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).