(Z)-3-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]prop-2-enenitrile;(E)-3-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]prop-2-enenitrile

C28H22F2N8 — CID 157187900

About (Z)-3-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]prop-2-enenitrile;(E)-3-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]prop-2-enenitrile

(Z)-3-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]prop-2-enenitrile;(E)-3-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]prop-2-enenitrile (PubChem CID 157187900) has the molecular formula C28H22F2N8 and a molecular weight of 508.54 g/mol. Its IUPAC name is (Z)-3-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]prop-2-enenitrile;(E)-3-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]prop-2-enenitrile;(E)-3-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]prop-2-enenitrile
• PubChem CID: 157187900
• Molecular Formula: C28H22F2N8
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.19
• IUPAC Name: (Z)-3-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]prop-2-enenitrile;(E)-3-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]prop-2-enenitrile
• SMILES: N#C/C=C/c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F.N#C/C=C\c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
• InChI: InChI=1S/2C14H11FN4/c2*15-11-9-12(10-5-2-1-3-6-10)19-14(11)17-13(18-19)7-4-8-16/h2*1-7,11-12H,9H2/b7-4+;7-4-/t2*11-,12-/m00/s1
• InChIKey: APIKHSVHKNXARX-AWKXIEEESA-N
• XLogP: 5.64
• TPSA: 109.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]prop-2-enenitrile;(E)-3-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]prop-2-enenitrile?

The IUPAC name of (Z)-3-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]prop-2-enenitrile;(E)-3-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]prop-2-enenitrile (CID 157187900) is (Z)-3-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]prop-2-enenitrile;(E)-3-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for (Z)-3-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]prop-2-enenitrile;(E)-3-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]prop-2-enenitrile?

The canonical SMILES for (Z)-3-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]prop-2-enenitrile;(E)-3-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]prop-2-enenitrile is N#C/C=C/c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F.N#C/C=C\c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F.

What is the InChIKey of (Z)-3-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]prop-2-enenitrile;(E)-3-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]prop-2-enenitrile?

The InChIKey is APIKHSVHKNXARX-AWKXIEEESA-N. The full InChI is InChI=1S/2C14H11FN4/c2*15-11-9-12(10-5-2-1-3-6-10)19-14(11)17-13(18-19)7-4-8-16/h2*1-7,11-12H,9H2/b7-4+;7-4-/t2*11-,12-/m00/s1.

What are the key properties of (Z)-3-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]prop-2-enenitrile;(E)-3-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]prop-2-enenitrile?

(Z)-3-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]prop-2-enenitrile;(E)-3-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]prop-2-enenitrile has a molecular weight of 508.54 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]prop-2-enenitrile;(E)-3-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 157187900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).