2-[(1S)-1-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

C24H24N6O3S — CID 25443054

About 2-[(1S)-1-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

2-[(1S)-1-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 25443054) has the molecular formula C24H24N6O3S and a molecular weight of 476.56 g/mol. Its IUPAC name is 2-[(1S)-1-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[(1S)-1-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
• PubChem CID: 25443054
• Molecular Formula: C24H24N6O3S
• Molecular Weight: 476.56 g/mol
• Exact Mass: 476.16
• IUPAC Name: 2-[(1S)-1-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
• SMILES: C[C@H](Sc1nc(C2CCCCC2)n(-c2ccccc2)n1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
• InChI: InChI=1S/C24H24N6O3S/c1-16(22-26-27-23(33-22)18-12-14-20(15-13-18)30(31)32)34-24-25-21(17-8-4-2-5-9-17)29(28-24)19-10-6-3-7-11-19/h3,6-7,10-17H,2,4-5,8-9H2,1H3/t16-/m0/s1
• InChIKey: KZQSVRBKQYMIDW-INIZCTEOSA-N
• XLogP: 6.13
• TPSA: 112.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.56
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 2-[(1S)-1-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?

The IUPAC name of 2-[(1S)-1-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (CID 25443054) is 2-[(1S)-1-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.

What is the SMILES notation for 2-[(1S)-1-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?

The canonical SMILES for 2-[(1S)-1-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is C[C@H](Sc1nc(C2CCCCC2)n(-c2ccccc2)n1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.

What is the InChIKey of 2-[(1S)-1-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?

The InChIKey is KZQSVRBKQYMIDW-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24N6O3S/c1-16(22-26-27-23(33-22)18-12-14-20(15-13-18)30(31)32)34-24-25-21(17-8-4-2-5-9-17)29(28-24)19-10-6-3-7-11-19/h3,6-7,10-17H,2,4-5,8-9H2,1H3/t16-/m0/s1.

What are the key properties of 2-[(1S)-1-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?

2-[(1S)-1-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 476.56 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 25443054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).