1-(2-bromo-4-fluorophenyl)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]ethanamine

C15H18BrFN4 — CID 104663716

IUPAC1-(2-bromo-4-fluorophenyl)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]ethanamine
SMILESCC(NC(C)c1nnc2n1CCC2)c1ccc(F)cc1Br
InChIInChI=1S/C15H18BrFN4/c1-9(12-6-5-11(17)8-13(12)16)18-10(2)15-20-19-14-4-3-7-21(14)15/h5-6,8-10,18H,3-4,7H2,1-2H3
InChIKeyAZUSQAGPBGEION-UHFFFAOYSA-N
MW353.24 g/mol
LogP3.54
Rot. Bonds4

About 1-(2-bromo-4-fluorophenyl)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]ethanamine

1-(2-bromo-4-fluorophenyl)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]ethanamine (PubChem CID 104663716) has the molecular formula C15H18BrFN4 and a molecular weight of 353.24 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]ethanamine
PubChem CID104663716
Molecular FormulaC15H18BrFN4
Molecular Weight353.24 g/mol
Exact Mass352.07
IUPAC Name1-(2-bromo-4-fluorophenyl)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]ethanamine
SMILESCC(NC(C)c1nnc2n1CCC2)c1ccc(F)cc1Br
InChIInChI=1S/C15H18BrFN4/c1-9(12-6-5-11(17)8-13(12)16)18-10(2)15-20-19-14-4-3-7-21(14)15/h5-6,8-10,18H,3-4,7H2,1-2H3
InChIKeyAZUSQAGPBGEION-UHFFFAOYSA-N
XLogP3.54
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-fluorophenyl)propan-1-amine
CID 43748170
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-phenylethanamine
CID 43748158
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-ethylphenyl)ethanamine
CID 43748123
1-(3-bromothiophen-2-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine
CID 43791295
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,1-difluoropropan-2-amine
CID 102869005
N-[1-(2-bromo-4-fluorophenyl)ethyl]-1-pyridin-4-ylethanamine
CID 103775505
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pentan-3-amine
CID 43748148
3-[1-(4-fluorophenyl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10357504
N-[(2-bromophenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
CID 43433211
N-[(2-bromo-4-methylphenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
CID 115556626
(2R)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]propanamide
CID 97089766
1-(5-methylfuran-2-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine
CID 43746959

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]ethanamine?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]ethanamine (CID 104663716) is 1-(2-bromo-4-fluorophenyl)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]ethanamine.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]ethanamine?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]ethanamine is CC(NC(C)c1nnc2n1CCC2)c1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]ethanamine?
The InChIKey is AZUSQAGPBGEION-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN4/c1-9(12-6-5-11(17)8-13(12)16)18-10(2)15-20-19-14-4-3-7-21(14)15/h5-6,8-10,18H,3-4,7H2,1-2H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]ethanamine?
1-(2-bromo-4-fluorophenyl)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]ethanamine has a molecular weight of 353.24 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]ethanamine is sourced from PubChem (CID 104663716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).