N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine

C12H12BrFN4 — CID 107627683

IUPACN-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine
SMILESFc1ccc(Br)c(-n2cc(CNC3CC3)nn2)c1
InChIInChI=1S/C12H12BrFN4/c13-11-4-1-8(14)5-12(11)18-7-10(16-17-18)6-15-9-2-3-9/h1,4-5,7,9,15H,2-3,6H2
InChIKeyXFOAKRPCGCEJKS-UHFFFAOYSA-N
MW311.16 g/mol
LogP2.42
Rot. Bonds4

About N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine

N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine (PubChem CID 107627683) has the molecular formula C12H12BrFN4 and a molecular weight of 311.16 g/mol. Its IUPAC name is N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine
PubChem CID107627683
Molecular FormulaC12H12BrFN4
Molecular Weight311.16 g/mol
Exact Mass310.02
IUPAC NameN-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine
SMILESFc1ccc(Br)c(-n2cc(CNC3CC3)nn2)c1
InChIInChI=1S/C12H12BrFN4/c13-11-4-1-8(14)5-12(11)18-7-10(16-17-18)6-15-9-2-3-9/h1,4-5,7,9,15H,2-3,6H2
InChIKeyXFOAKRPCGCEJKS-UHFFFAOYSA-N
XLogP2.42
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.16
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine 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-chloro-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine
CID 107531699
N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine
CID 107627287
N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107627681
N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]cyclopropanamine
CID 81271668
N-[[1-(2,4,6-trifluorophenyl)triazol-4-yl]methyl]cyclopropanamine
CID 66205709
2-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]acetic acid
CID 107626227
N-[[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]methyl]cyclopropanamine
CID 107580475
N-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]cyclopropanamine
CID 66205065
5-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]pentanoic acid
CID 107626218
1-[1-(2,5-dibromophenyl)triazol-4-yl]-N-methylmethanamine
CID 66204877
N-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66205048
1-(2-bromo-5-fluorophenyl)triazole-4-carbaldehyde
CID 107627644

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine (CID 107627683) is N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine is Fc1ccc(Br)c(-n2cc(CNC3CC3)nn2)c1.
What is the InChIKey of N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine?
The InChIKey is XFOAKRPCGCEJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4/c13-11-4-1-8(14)5-12(11)18-7-10(16-17-18)6-15-9-2-3-9/h1,4-5,7,9,15H,2-3,6H2.
What are the key properties of N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine?
N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine has a molecular weight of 311.16 g/mol, XLogP of 2.42, 4 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)triazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 107627683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).