N-[1-(2-bromo-5-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine

C15H20BrFN4 — CID 105002224

IUPACN-[1-(2-bromo-5-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ncnn1CC)c1cc(F)ccc1Br
InChIInChI=1S/C15H20BrFN4/c1-3-7-18-14(9-15-19-10-20-21(15)4-2)12-8-11(17)5-6-13(12)16/h5-6,8,10,14,18H,3-4,7,9H2,1-2H3
InChIKeyMBJPSWZBLDKTIU-UHFFFAOYSA-N
MW355.26 g/mol
LogP3.48
Rot. Bonds7

About N-[1-(2-bromo-5-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine

N-[1-(2-bromo-5-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine (PubChem CID 105002224) has the molecular formula C15H20BrFN4 and a molecular weight of 355.26 g/mol. Its IUPAC name is N-[1-(2-bromo-5-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(2-bromo-5-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
PubChem CID105002224
Molecular FormulaC15H20BrFN4
Molecular Weight355.26 g/mol
Exact Mass354.09
IUPAC NameN-[1-(2-bromo-5-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ncnn1CC)c1cc(F)ccc1Br
InChIInChI=1S/C15H20BrFN4/c1-3-7-18-14(9-15-19-10-20-21(15)4-2)12-8-11(17)5-6-13(12)16/h5-6,8,10,14,18H,3-4,7,9H2,1-2H3
InChIKeyMBJPSWZBLDKTIU-UHFFFAOYSA-N
XLogP3.48
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2-bromo-5-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997928
N-[1-(3-bromo-5-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 66423667
N-[1-(4-bromo-2-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 105002017
N-[1-(3-bromo-4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 115567852
N-[1-(2-bromo-5-methylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997675
[1-(2,5-difluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105219430
1-(2-bromo-5-fluorophenyl)-N-propylbutan-1-amine
CID 114982462
N-[1-(3,4-dimethylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 105002147
1-(2-bromo-4-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 105002208
N-[1-(2-bromo-5-fluorophenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 105025657
1-(2,5-dibromophenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003171
1-(2-bromo-4-chlorophenyl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 107993991

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromo-5-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(2-bromo-5-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine (CID 105002224) is N-[1-(2-bromo-5-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(2-bromo-5-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(2-bromo-5-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is CCCNC(Cc1ncnn1CC)c1cc(F)ccc1Br.
What is the InChIKey of N-[1-(2-bromo-5-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The InChIKey is MBJPSWZBLDKTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN4/c1-3-7-18-14(9-15-19-10-20-21(15)4-2)12-8-11(17)5-6-13(12)16/h5-6,8,10,14,18H,3-4,7,9H2,1-2H3.
What are the key properties of N-[1-(2-bromo-5-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
N-[1-(2-bromo-5-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine has a molecular weight of 355.26 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromo-5-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 105002224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).