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

C14H18BrFN4 — CID 104997928

IUPACN-[1-(2-bromo-5-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ncnn1C)c1cc(F)ccc1Br
InChIInChI=1S/C14H18BrFN4/c1-3-6-17-13(8-14-18-9-19-20(14)2)11-7-10(16)4-5-12(11)15/h4-5,7,9,13,17H,3,6,8H2,1-2H3
InChIKeyHRHACJYFGGPNFC-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.00
Rot. Bonds6

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

N-[1-(2-bromo-5-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine (PubChem CID 104997928) has the molecular formula C14H18BrFN4 and a molecular weight of 341.23 g/mol. Its IUPAC name is N-[1-(2-bromo-5-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(2-bromo-5-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
PubChem CID104997928
Molecular FormulaC14H18BrFN4
Molecular Weight341.23 g/mol
Exact Mass340.07
IUPAC NameN-[1-(2-bromo-5-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ncnn1C)c1cc(F)ccc1Br
InChIInChI=1S/C14H18BrFN4/c1-3-6-17-13(8-14-18-9-19-20(14)2)11-7-10(16)4-5-12(11)15/h4-5,7,9,13,17H,3,6,8H2,1-2H3
InChIKeyHRHACJYFGGPNFC-UHFFFAOYSA-N
XLogP3.00
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(2-bromo-5-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 105002224
N-[1-(2-bromo-5-methylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997675
N-[2-(2-methyl-1,2,4-triazol-3-yl)-1-(2,4,6-trifluorophenyl)ethyl]propan-1-amine
CID 104997839
N-[1-(2-bromo-5-fluorophenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 105025657
N-[1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997493
1-(2-bromo-5-fluorophenyl)-N-propylbutan-1-amine
CID 114982462
N-[1-(2-methyl-3-pyridinyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 105159491
N-[1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997749
N-[1-(3,6-dimethylpyridazin-4-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 105159598
1-(2,4-dibromophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 107946144
N-[1-(2-bromo-5-fluorophenyl)-2-(2-chlorophenyl)ethyl]propan-1-amine
CID 63529110
1-(2-bromo-5-fluorophenyl)-N-propylbut-3-en-1-amine
CID 115815047

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromo-5-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(2-bromo-5-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine (CID 104997928) is N-[1-(2-bromo-5-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(2-bromo-5-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(2-bromo-5-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is CCCNC(Cc1ncnn1C)c1cc(F)ccc1Br.
What is the InChIKey of N-[1-(2-bromo-5-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The InChIKey is HRHACJYFGGPNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN4/c1-3-6-17-13(8-14-18-9-19-20(14)2)11-7-10(16)4-5-12(11)15/h4-5,7,9,13,17H,3,6,8H2,1-2H3.
What are the key properties of N-[1-(2-bromo-5-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
N-[1-(2-bromo-5-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine has a molecular weight of 341.23 g/mol, XLogP of 3.00, 6 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-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 104997928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).