N-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H20FN5O4S — CID 1014978

About N-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1014978) has the molecular formula C21H20FN5O4S and a molecular weight of 457.49 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 1014978
• Molecular Formula: C21H20FN5O4S
• Molecular Weight: 457.49 g/mol
• Exact Mass: 457.12
• IUPAC Name: N-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1C[C@@H]1CCCO1)Nc1ccc(F)cc1
• InChI: InChI=1S/C21H20FN5O4S/c22-15-5-7-16(8-6-15)23-19(28)13-32-21-25-24-20(26(21)12-18-2-1-11-31-18)14-3-9-17(10-4-14)27(29)30/h3-10,18H,1-2,11-13H2,(H,23,28)/t18-/m0/s1
• InChIKey: KVGCACKSZAWTCD-SFHVURJKSA-N
• XLogP: 3.90
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.49
LogP ≤ 5	3.90
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 N-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1014978) is N-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1C[C@@H]1CCCO1)Nc1ccc(F)cc1.

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

The InChIKey is KVGCACKSZAWTCD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20FN5O4S/c22-15-5-7-16(8-6-15)23-19(28)13-32-21-25-24-20(26(21)12-18-2-1-11-31-18)14-3-9-17(10-4-14)27(29)30/h3-10,18H,1-2,11-13H2,(H,23,28)/t18-/m0/s1.

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

N-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 457.49 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1014978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).