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

C19H17F2N5O4S — CID 4501952

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

2-[[5-[4-(difluoromethoxy)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (PubChem CID 4501952) has the molecular formula C19H17F2N5O4S and a molecular weight of 449.44 g/mol. Its IUPAC name is 2-[[5-[4-(difluoromethoxy)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[4-(difluoromethoxy)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
• PubChem CID: 4501952
• Molecular Formula: C19H17F2N5O4S
• Molecular Weight: 449.44 g/mol
• Exact Mass: 449.10
• IUPAC Name: 2-[[5-[4-(difluoromethoxy)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
• SMILES: CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C19H17F2N5O4S/c1-2-25-17(12-6-8-15(9-7-12)30-18(20)21)23-24-19(25)31-11-16(27)22-13-4-3-5-14(10-13)26(28)29/h3-10,18H,2,11H2,1H3,(H,22,27)
• InChIKey: UPSCFIBNSZSFRR-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.44
LogP ≤ 5	4.21
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-[[5-[4-(difluoromethoxy)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?

The IUPAC name of 2-[[5-[4-(difluoromethoxy)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (CID 4501952) is 2-[[5-[4-(difluoromethoxy)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[5-[4-(difluoromethoxy)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide is CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccc(OC(F)F)cc1.

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

The InChIKey is UPSCFIBNSZSFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5O4S/c1-2-25-17(12-6-8-15(9-7-12)30-18(20)21)23-24-19(25)31-11-16(27)22-13-4-3-5-14(10-13)26(28)29/h3-10,18H,2,11H2,1H3,(H,22,27).

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

2-[[5-[4-(difluoromethoxy)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide has a molecular weight of 449.44 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[4-(difluoromethoxy)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 4501952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).