7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C16H20FN3 — CID 138605436

IUPAC7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC=C/C=C\C=C(/C=C)C1CC(F)c2nc(C(C)C)nn21
InChIInChI=1S/C16H20FN3/c1-5-7-8-9-12(6-2)14-10-13(17)16-18-15(11(3)4)19-20(14)16/h5-9,11,13-14H,1-2,10H2,3-4H3/b8-7-,12-9+
InChIKeyGHZHXFFEMUDGGE-HVTAIUIQSA-N
MW273.36 g/mol
LogP4.21
Rot. Bonds5

About 7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138605436) has the molecular formula C16H20FN3 and a molecular weight of 273.36 g/mol. Its IUPAC name is 7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138605436
Molecular FormulaC16H20FN3
Molecular Weight273.36 g/mol
Exact Mass273.16
IUPAC Name7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC=C/C=C\C=C(/C=C)C1CC(F)c2nc(C(C)C)nn21
InChIInChI=1S/C16H20FN3/c1-5-7-8-9-12(6-2)14-10-13(17)16-18-15(11(3)4)19-20(14)16/h5-9,11,13-14H,1-2,10H2,3-4H3/b8-7-,12-9+
InChIKeyGHZHXFFEMUDGGE-HVTAIUIQSA-N
XLogP4.21
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of 7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138605436) is 7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for 7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for 7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is C=C/C=C\C=C(/C=C)C1CC(F)c2nc(C(C)C)nn21.
What is the InChIKey of 7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is GHZHXFFEMUDGGE-HVTAIUIQSA-N. The full InChI is InChI=1S/C16H20FN3/c1-5-7-8-9-12(6-2)14-10-13(17)16-18-15(11(3)4)19-20(14)16/h5-9,11,13-14H,1-2,10H2,3-4H3/b8-7-,12-9+.
What are the key properties of 7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 273.36 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138605436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).