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

C12H12BrClN4 — CID 81271668

IUPACN-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]cyclopropanamine
SMILESClc1ccc(-n2cc(CNC3CC3)nn2)c(Br)c1
InChIInChI=1S/C12H12BrClN4/c13-11-5-8(14)1-4-12(11)18-7-10(16-17-18)6-15-9-2-3-9/h1,4-5,7,9,15H,2-3,6H2
InChIKeyZAWRGBYQTXMEOX-UHFFFAOYSA-N
MW327.61 g/mol
LogP2.94
Rot. Bonds4

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

N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]cyclopropanamine (PubChem CID 81271668) has the molecular formula C12H12BrClN4 and a molecular weight of 327.61 g/mol. Its IUPAC name is N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]cyclopropanamine
PubChem CID81271668
Molecular FormulaC12H12BrClN4
Molecular Weight327.61 g/mol
Exact Mass325.99
IUPAC NameN-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]cyclopropanamine
SMILESClc1ccc(-n2cc(CNC3CC3)nn2)c(Br)c1
InChIInChI=1S/C12H12BrClN4/c13-11-5-8(14)1-4-12(11)18-7-10(16-17-18)6-15-9-2-3-9/h1,4-5,7,9,15H,2-3,6H2
InChIKeyZAWRGBYQTXMEOX-UHFFFAOYSA-N
XLogP2.94
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.61
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]cyclopropanamine
CID 66205065
N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 81272781
N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine
CID 107627683
N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 81271915
N-[[1-(2-chloro-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine
CID 107531699
N-[[1-(2-bromo-5-chlorophenyl)pyrazol-3-yl]methyl]cyclopropanamine
CID 81272307
N-[[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]methyl]cyclopropanamine
CID 107580475
N-[[1-(2,4,6-trifluorophenyl)triazol-4-yl]methyl]cyclopropanamine
CID 66205709
N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]cyclopropanamine
CID 66193798
4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]cyclohexane-1-carboxylic acid
CID 120509901
N-[[1-(3-bromo-4-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine
CID 82866050
N-[[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine
CID 66205668

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]cyclopropanamine (CID 81271668) is N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]cyclopropanamine is Clc1ccc(-n2cc(CNC3CC3)nn2)c(Br)c1.
What is the InChIKey of N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]cyclopropanamine?
The InChIKey is ZAWRGBYQTXMEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN4/c13-11-5-8(14)1-4-12(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-4-chlorophenyl)triazol-4-yl]methyl]cyclopropanamine?
N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]cyclopropanamine has a molecular weight of 327.61 g/mol, XLogP of 2.94, 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-4-chlorophenyl)triazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 81271668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).