cyclopropyl-[(5S)-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone

C16H18FN3O — CID 138515831

IUPACcyclopropyl-[(5S)-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESC=C(/C(F)=C\C=C/C)[C@@H]1CCc2nc(C(=O)C3CC3)nn21
InChIInChI=1S/C16H18FN3O/c1-3-4-5-12(17)10(2)13-8-9-14-18-16(19-20(13)14)15(21)11-6-7-11/h3-5,11,13H,2,6-9H2,1H3/b4-3-,12-5+/t13-/m0/s1
InChIKeyVITLTELLEZKPCX-OYYOTOCRSA-N
MW287.34 g/mol
LogP3.34
Rot. Bonds5

About cyclopropyl-[(5S)-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone

cyclopropyl-[(5S)-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (PubChem CID 138515831) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is cyclopropyl-[(5S)-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(5S)-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
PubChem CID138515831
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Namecyclopropyl-[(5S)-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESC=C(/C(F)=C\C=C/C)[C@@H]1CCc2nc(C(=O)C3CC3)nn21
InChIInChI=1S/C16H18FN3O/c1-3-4-5-12(17)10(2)13-8-9-14-18-16(19-20(13)14)15(21)11-6-7-11/h3-5,11,13H,2,6-9H2,1H3/b4-3-,12-5+/t13-/m0/s1
InChIKeyVITLTELLEZKPCX-OYYOTOCRSA-N
XLogP3.34
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(5S)-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The IUPAC name of cyclopropyl-[(5S)-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (CID 138515831) is cyclopropyl-[(5S)-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.
What is the SMILES notation for cyclopropyl-[(5S)-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The canonical SMILES for cyclopropyl-[(5S)-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is C=C(/C(F)=C\C=C/C)[C@@H]1CCc2nc(C(=O)C3CC3)nn21.
What is the InChIKey of cyclopropyl-[(5S)-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The InChIKey is VITLTELLEZKPCX-OYYOTOCRSA-N. The full InChI is InChI=1S/C16H18FN3O/c1-3-4-5-12(17)10(2)13-8-9-14-18-16(19-20(13)14)15(21)11-6-7-11/h3-5,11,13H,2,6-9H2,1H3/b4-3-,12-5+/t13-/m0/s1.
What are the key properties of cyclopropyl-[(5S)-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
cyclopropyl-[(5S)-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone has a molecular weight of 287.34 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(5S)-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is sourced from PubChem (CID 138515831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).