2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide

C19H24N6O3S — CID 16961438

About 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide

2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide (PubChem CID 16961438) has the molecular formula C19H24N6O3S and a molecular weight of 416.51 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide
• PubChem CID: 16961438
• Molecular Formula: C19H24N6O3S
• Molecular Weight: 416.51 g/mol
• Exact Mass: 416.16
• IUPAC Name: 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide
• SMILES: CC(Sc1nnc(N2CCCCC2)n1C1CC1)C(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C19H24N6O3S/c1-13(17(26)20-14-5-7-16(8-6-14)25(27)28)29-19-22-21-18(24(19)15-9-10-15)23-11-3-2-4-12-23/h5-8,13,15H,2-4,9-12H2,1H3,(H,20,26)
• InChIKey: XNGWDIGFKGYNTB-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 106.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.51
LogP ≤ 5	3.63
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 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide?

The IUPAC name of 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide (CID 16961438) is 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide.

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

The canonical SMILES for 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide is CC(Sc1nnc(N2CCCCC2)n1C1CC1)C(=O)Nc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is XNGWDIGFKGYNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3S/c1-13(17(26)20-14-5-7-16(8-6-14)25(27)28)29-19-22-21-18(24(19)15-9-10-15)23-11-3-2-4-12-23/h5-8,13,15H,2-4,9-12H2,1H3,(H,20,26).

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

2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide has a molecular weight of 416.51 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 16961438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).