(2S)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide

C17H15FN6O3S — CID 7769926

About (2S)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide

(2S)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide (PubChem CID 7769926) has the molecular formula C17H15FN6O3S and a molecular weight of 402.41 g/mol. Its IUPAC name is (2S)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
• PubChem CID: 7769926
• Molecular Formula: C17H15FN6O3S
• Molecular Weight: 402.41 g/mol
• Exact Mass: 402.09
• IUPAC Name: (2S)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
• SMILES: C[C@H](Sc1nnc(-c2cccc(F)c2)n1N)C(=O)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C17H15FN6O3S/c1-10(16(25)20-13-7-2-3-8-14(13)24(26)27)28-17-22-21-15(23(17)19)11-5-4-6-12(18)9-11/h2-10H,19H2,1H3,(H,20,25)/t10-/m0/s1
• InChIKey: MVMFTFFJZICJGC-JTQLQIEISA-N
• XLogP: 2.83
• TPSA: 128.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.41
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
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 (2S)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide?

The IUPAC name of (2S)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide (CID 7769926) is (2S)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide.

What is the SMILES notation for (2S)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide?

The canonical SMILES for (2S)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide is C[C@H](Sc1nnc(-c2cccc(F)c2)n1N)C(=O)Nc1ccccc1[N+](=O)[O-].

What is the InChIKey of (2S)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide?

The InChIKey is MVMFTFFJZICJGC-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15FN6O3S/c1-10(16(25)20-13-7-2-3-8-14(13)24(26)27)28-17-22-21-15(23(17)19)11-5-4-6-12(18)9-11/h2-10H,19H2,1H3,(H,20,25)/t10-/m0/s1.

What are the key properties of (2S)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide?

(2S)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide has a molecular weight of 402.41 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 7769926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).