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

C17H19FN6O4S — CID 16585748

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

2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide (PubChem CID 16585748) has the molecular formula C17H19FN6O4S and a molecular weight of 422.44 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
• PubChem CID: 16585748
• Molecular Formula: C17H19FN6O4S
• Molecular Weight: 422.44 g/mol
• Exact Mass: 422.12
• IUPAC Name: 2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
• SMILES: O=C(CSc1nnc(N2CCOCC2)n1C1CC1)Nc1ccc(F)c([N+](=O)[O-])c1
• InChI: InChI=1S/C17H19FN6O4S/c18-13-4-1-11(9-14(13)24(26)27)19-15(25)10-29-17-21-20-16(23(17)12-2-3-12)22-5-7-28-8-6-22/h1,4,9,12H,2-3,5-8,10H2,(H,19,25)
• InChIKey: UUSJBHGHFCJDAN-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 115.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.44
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
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-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide?

The IUPAC name of 2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide (CID 16585748) is 2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide is O=C(CSc1nnc(N2CCOCC2)n1C1CC1)Nc1ccc(F)c([N+](=O)[O-])c1.

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

The InChIKey is UUSJBHGHFCJDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6O4S/c18-13-4-1-11(9-14(13)24(26)27)19-15(25)10-29-17-21-20-16(23(17)12-2-3-12)22-5-7-28-8-6-22/h1,4,9,12H,2-3,5-8,10H2,(H,19,25).

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

2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide has a molecular weight of 422.44 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide is sourced from PubChem (CID 16585748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).