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

C19H23BrN6O3S — CID 16961442

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

N-(2-bromo-4-nitrophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16961442) has the molecular formula C19H23BrN6O3S and a molecular weight of 495.40 g/mol. Its IUPAC name is N-(2-bromo-4-nitrophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-bromo-4-nitrophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 16961442
• Molecular Formula: C19H23BrN6O3S
• Molecular Weight: 495.40 g/mol
• Exact Mass: 494.07
• IUPAC Name: N-(2-bromo-4-nitrophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CC1CCN(c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3Br)n2C2CC2)CC1
• InChI: InChI=1S/C19H23BrN6O3S/c1-12-6-8-24(9-7-12)18-22-23-19(25(18)13-2-3-13)30-11-17(27)21-16-5-4-14(26(28)29)10-15(16)20/h4-5,10,12-13H,2-3,6-9,11H2,1H3,(H,21,27)
• InChIKey: XYOSMIVPFDADQY-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 106.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.40
LogP ≤ 5	4.25
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 N-(2-bromo-4-nitrophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-bromo-4-nitrophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16961442) is N-(2-bromo-4-nitrophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2-bromo-4-nitrophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC1CCN(c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3Br)n2C2CC2)CC1.

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

The InChIKey is XYOSMIVPFDADQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN6O3S/c1-12-6-8-24(9-7-12)18-22-23-19(25(18)13-2-3-13)30-11-17(27)21-16-5-4-14(26(28)29)10-15(16)20/h4-5,10,12-13H,2-3,6-9,11H2,1H3,(H,21,27).

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

N-(2-bromo-4-nitrophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 495.40 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-4-nitrophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16961442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).