methyl (2S,4S)-1-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate

C16H19FN4O3S — CID 11938075

About methyl (2S,4S)-1-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4S)-1-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 11938075) has the molecular formula C16H19FN4O3S and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl (2S,4S)-1-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4S)-1-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
• PubChem CID: 11938075
• Molecular Formula: C16H19FN4O3S
• Molecular Weight: 366.42 g/mol
• Exact Mass: 366.12
• IUPAC Name: methyl (2S,4S)-1-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@H](O)CN1Cn1nc(-c2ccccc2F)n(C)c1=S
• InChI: InChI=1S/C16H19FN4O3S/c1-19-14(11-5-3-4-6-12(11)17)18-21(16(19)25)9-20-8-10(22)7-13(20)15(23)24-2/h3-6,10,13,22H,7-9H2,1-2H3/t10-,13-/m0/s1
• InChIKey: NYJFXAWSBXEXAR-GWCFXTLKSA-N
• XLogP: 1.32
• TPSA: 72.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.42
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S,4S)-1-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate (CID 11938075) is methyl (2S,4S)-1-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S,4S)-1-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S,4S)-1-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](O)CN1Cn1nc(-c2ccccc2F)n(C)c1=S.

What is the InChIKey of methyl (2S,4S)-1-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate?

The InChIKey is NYJFXAWSBXEXAR-GWCFXTLKSA-N. The full InChI is InChI=1S/C16H19FN4O3S/c1-19-14(11-5-3-4-6-12(11)17)18-21(16(19)25)9-20-8-10(22)7-13(20)15(23)24-2/h3-6,10,13,22H,7-9H2,1-2H3/t10-,13-/m0/s1.

What are the key properties of methyl (2S,4S)-1-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate?

methyl (2S,4S)-1-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S)-1-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 11938075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).