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

C19H24N6O3S — CID 16961429

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

2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide (PubChem CID 16961429) 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-methyl-2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
• PubChem CID: 16961429
• 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-methyl-2-nitrophenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CSc2nnc(N3CCCCC3)n2C2CC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C19H24N6O3S/c1-13-5-8-15(16(11-13)25(27)28)20-17(26)12-29-19-22-21-18(24(19)14-6-7-14)23-9-3-2-4-10-23/h5,8,11,14H,2-4,6-7,9-10,12H2,1H3,(H,20,26)
• InChIKey: YLDRCFZJXMKUSR-UHFFFAOYSA-N
• XLogP: 3.55
• 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	3.55
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-methyl-2-nitrophenyl)acetamide?

The IUPAC name of 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide (CID 16961429) is 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(N3CCCCC3)n2C2CC2)c([N+](=O)[O-])c1.

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

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

2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide has a molecular weight of 416.51 g/mol, XLogP of 3.55, 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-methyl-2-nitrophenyl)acetamide is sourced from PubChem (CID 16961429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).