2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide

C17H13F3N6O4S — CID 3476480

About 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide

2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide (PubChem CID 3476480) has the molecular formula C17H13F3N6O4S and a molecular weight of 454.39 g/mol. Its IUPAC name is 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide
• PubChem CID: 3476480
• Molecular Formula: C17H13F3N6O4S
• Molecular Weight: 454.39 g/mol
• Exact Mass: 454.07
• IUPAC Name: 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide
• SMILES: Nn1c(SCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])nnc1-c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C17H13F3N6O4S/c18-10-3-6-12(13(7-10)26(28)29)22-14(27)8-31-17-24-23-15(25(17)21)9-1-4-11(5-2-9)30-16(19)20/h1-7,16H,8,21H2,(H,22,27)
• InChIKey: ZNAKRHXQHVNMOY-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 138.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.39
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
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-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide?

The IUPAC name of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide (CID 3476480) is 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide is Nn1c(SCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])nnc1-c1ccc(OC(F)F)cc1.

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

The InChIKey is ZNAKRHXQHVNMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6O4S/c18-10-3-6-12(13(7-10)26(28)29)22-14(27)8-31-17-24-23-15(25(17)21)9-1-4-11(5-2-9)30-16(19)20/h1-7,16H,8,21H2,(H,22,27).

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

2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide has a molecular weight of 454.39 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide is sourced from PubChem (CID 3476480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).