N-[3-[4-(4-iodophenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide

C20H17F3IN5O3S — CID 3263913

About N-[3-[4-(4-iodophenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide

N-[3-[4-(4-iodophenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide (PubChem CID 3263913) has the molecular formula C20H17F3IN5O3S and a molecular weight of 591.35 g/mol. Its IUPAC name is N-[3-[4-(4-iodophenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[4-(4-iodophenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
• PubChem CID: 3263913
• Molecular Formula: C20H17F3IN5O3S
• Molecular Weight: 591.35 g/mol
• Exact Mass: 591.00
• IUPAC Name: N-[3-[4-(4-iodophenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
• SMILES: CC(=O)NCCCc1nnc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1-c1ccc(I)cc1
• InChI: InChI=1S/C20H17F3IN5O3S/c1-12(30)25-10-2-3-18-26-27-19(28(18)15-7-5-14(24)6-8-15)33-17-9-4-13(20(21,22)23)11-16(17)29(31)32/h4-9,11H,2-3,10H2,1H3,(H,25,30)
• InChIKey: TWMMVIRAGMSBAG-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.35
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-[3-[4-(4-iodophenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?

The IUPAC name of N-[3-[4-(4-iodophenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide (CID 3263913) is N-[3-[4-(4-iodophenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide.

What is the SMILES notation for N-[3-[4-(4-iodophenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?

The canonical SMILES for N-[3-[4-(4-iodophenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide is CC(=O)NCCCc1nnc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1-c1ccc(I)cc1.

What is the InChIKey of N-[3-[4-(4-iodophenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?

The InChIKey is TWMMVIRAGMSBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3IN5O3S/c1-12(30)25-10-2-3-18-26-27-19(28(18)15-7-5-14(24)6-8-15)33-17-9-4-13(20(21,22)23)11-16(17)29(31)32/h4-9,11H,2-3,10H2,1H3,(H,25,30).

What are the key properties of N-[3-[4-(4-iodophenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?

N-[3-[4-(4-iodophenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide has a molecular weight of 591.35 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(4-iodophenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide is sourced from PubChem (CID 3263913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).