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

C21H20N4O4S — CID 1134941

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

2-[[5-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 1134941) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[[5-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

• Compound Name: 2-[[5-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
• PubChem CID: 1134941
• Molecular Formula: C21H20N4O4S
• Molecular Weight: 424.48 g/mol
• Exact Mass: 424.12
• IUPAC Name: 2-[[5-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
• SMILES: O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1C[C@@H]1CCCO1)c1ccccc1
• InChI: InChI=1S/C21H20N4O4S/c26-19(15-5-2-1-3-6-15)14-30-21-23-22-20(24(21)13-18-7-4-12-29-18)16-8-10-17(11-9-16)25(27)28/h1-3,5-6,8-11,18H,4,7,12-14H2/t18-/m0/s1
• InChIKey: OVRGTRAJMVLOBB-SFHVURJKSA-N
• XLogP: 4.01
• TPSA: 100.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.48
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
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-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?

The IUPAC name of 2-[[5-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 1134941) is 2-[[5-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

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

The canonical SMILES for 2-[[5-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1C[C@@H]1CCCO1)c1ccccc1.

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

The InChIKey is OVRGTRAJMVLOBB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20N4O4S/c26-19(15-5-2-1-3-6-15)14-30-21-23-22-20(24(21)13-18-7-4-12-29-18)16-8-10-17(11-9-16)25(27)28/h1-3,5-6,8-11,18H,4,7,12-14H2/t18-/m0/s1.

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

2-[[5-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 424.48 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 1134941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).