(2R)-2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide

C23H24ClN5O3S — CID 40591512

About (2R)-2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide

(2R)-2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide (PubChem CID 40591512) has the molecular formula C23H24ClN5O3S and a molecular weight of 486.00 g/mol. Its IUPAC name is (2R)-2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
• PubChem CID: 40591512
• Molecular Formula: C23H24ClN5O3S
• Molecular Weight: 486.00 g/mol
• Exact Mass: 485.13
• IUPAC Name: (2R)-2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
• SMILES: C[C@@H](Sc1nnc(C2CCCCC2)n1-c1cccc(Cl)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C23H24ClN5O3S/c1-15(22(30)25-18-10-12-19(13-11-18)29(31)32)33-23-27-26-21(16-6-3-2-4-7-16)28(23)20-9-5-8-17(24)14-20/h5,8-16H,2-4,6-7H2,1H3,(H,25,30)/t15-/m1/s1
• InChIKey: UCAVKFJTLNAAKP-OAHLLOKOSA-N
• XLogP: 6.00
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.00
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (2R)-2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide?

The IUPAC name of (2R)-2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide (CID 40591512) is (2R)-2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide.

What is the SMILES notation for (2R)-2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide?

The canonical SMILES for (2R)-2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide is C[C@@H](Sc1nnc(C2CCCCC2)n1-c1cccc(Cl)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (2R)-2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide?

The InChIKey is UCAVKFJTLNAAKP-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H24ClN5O3S/c1-15(22(30)25-18-10-12-19(13-11-18)29(31)32)33-23-27-26-21(16-6-3-2-4-7-16)28(23)20-9-5-8-17(24)14-20/h5,8-16H,2-4,6-7H2,1H3,(H,25,30)/t15-/m1/s1.

What are the key properties of (2R)-2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide?

(2R)-2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide has a molecular weight of 486.00 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 40591512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).