2-[1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]ethyl]-5-fluorophenol

C15H19FN4O — CID 63066950

IUPAC2-[1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]ethyl]-5-fluorophenol
SMILESCC(NC(C)c1nnc2n1CCC2)c1ccc(F)cc1O
InChIInChI=1S/C15H19FN4O/c1-9(12-6-5-11(16)8-13(12)21)17-10(2)15-19-18-14-4-3-7-20(14)15/h5-6,8-10,17,21H,3-4,7H2,1-2H3
InChIKeyWANIIIBLNBKOSZ-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.48
Rot. Bonds4

About 2-[1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]ethyl]-5-fluorophenol

2-[1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]ethyl]-5-fluorophenol (PubChem CID 63066950) has the molecular formula C15H19FN4O and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-[1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]ethyl]-5-fluorophenol.

Molecular Properties

Compound Name2-[1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]ethyl]-5-fluorophenol
PubChem CID63066950
Molecular FormulaC15H19FN4O
Molecular Weight290.34 g/mol
Exact Mass290.15
IUPAC Name2-[1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]ethyl]-5-fluorophenol
SMILESCC(NC(C)c1nnc2n1CCC2)c1ccc(F)cc1O
InChIInChI=1S/C15H19FN4O/c1-9(12-6-5-11(16)8-13(12)21)17-10(2)15-19-18-14-4-3-7-20(14)15/h5-6,8-10,17,21H,3-4,7H2,1-2H3
InChIKeyWANIIIBLNBKOSZ-UHFFFAOYSA-N
XLogP2.48
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]ethyl]-5-fluorophenol?
The IUPAC name of 2-[1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]ethyl]-5-fluorophenol (CID 63066950) is 2-[1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]ethyl]-5-fluorophenol.
What is the SMILES notation for 2-[1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]ethyl]-5-fluorophenol?
The canonical SMILES for 2-[1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]ethyl]-5-fluorophenol is CC(NC(C)c1nnc2n1CCC2)c1ccc(F)cc1O.
What is the InChIKey of 2-[1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]ethyl]-5-fluorophenol?
The InChIKey is WANIIIBLNBKOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O/c1-9(12-6-5-11(16)8-13(12)21)17-10(2)15-19-18-14-4-3-7-20(14)15/h5-6,8-10,17,21H,3-4,7H2,1-2H3.
What are the key properties of 2-[1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]ethyl]-5-fluorophenol?
2-[1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]ethyl]-5-fluorophenol has a molecular weight of 290.34 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]ethyl]-5-fluorophenol is sourced from PubChem (CID 63066950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).