methyl 4-bromo-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]butanoate

C16H17BrFN3O2S — CID 138586107

About methyl 4-bromo-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]butanoate

methyl 4-bromo-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]butanoate (PubChem CID 138586107) has the molecular formula C16H17BrFN3O2S and a molecular weight of 414.30 g/mol. Its IUPAC name is methyl 4-bromo-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]butanoate.

Molecular Properties

• Compound Name: methyl 4-bromo-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]butanoate
• PubChem CID: 138586107
• Molecular Formula: C16H17BrFN3O2S
• Molecular Weight: 414.30 g/mol
• Exact Mass: 413.02
• IUPAC Name: methyl 4-bromo-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]butanoate
• SMILES: COC(=O)C(CCBr)Sc1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
• InChI: InChI=1S/C16H17BrFN3O2S/c1-23-15(22)13(7-8-17)24-16-19-14-11(18)9-12(21(14)20-16)10-5-3-2-4-6-10/h2-6,11-13H,7-9H2,1H3/t11-,12-,13?/m0/s1
• InChIKey: ALQQOKHXJAOFNP-VYAYZGMFSA-N
• XLogP: 3.70
• TPSA: 57.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.30
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]butanoate?

The IUPAC name of methyl 4-bromo-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]butanoate (CID 138586107) is methyl 4-bromo-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]butanoate.

What is the SMILES notation for methyl 4-bromo-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]butanoate?

The canonical SMILES for methyl 4-bromo-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]butanoate is COC(=O)C(CCBr)Sc1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F.

What is the InChIKey of methyl 4-bromo-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]butanoate?

The InChIKey is ALQQOKHXJAOFNP-VYAYZGMFSA-N. The full InChI is InChI=1S/C16H17BrFN3O2S/c1-23-15(22)13(7-8-17)24-16-19-14-11(18)9-12(21(14)20-16)10-5-3-2-4-6-10/h2-6,11-13H,7-9H2,1H3/t11-,12-,13?/m0/s1.

What are the key properties of methyl 4-bromo-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]butanoate?

methyl 4-bromo-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]butanoate has a molecular weight of 414.30 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-bromo-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]butanoate is sourced from PubChem (CID 138586107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).