N-[[1-(3-bromo-4-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine

C12H12BrN5O2 — CID 82866050

IUPACN-[[1-(3-bromo-4-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine
SMILESO=[N+]([O-])c1ccc(-n2cc(CNC3CC3)nn2)cc1Br
InChIInChI=1S/C12H12BrN5O2/c13-11-5-10(3-4-12(11)18(19)20)17-7-9(15-16-17)6-14-8-1-2-8/h3-5,7-8,14H,1-2,6H2
InChIKeyIHEPARLWLMVKPJ-UHFFFAOYSA-N
MW338.17 g/mol
LogP2.19
Rot. Bonds5

About N-[[1-(3-bromo-4-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine

N-[[1-(3-bromo-4-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine (PubChem CID 82866050) has the molecular formula C12H12BrN5O2 and a molecular weight of 338.17 g/mol. Its IUPAC name is N-[[1-(3-bromo-4-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-(3-bromo-4-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine
PubChem CID82866050
Molecular FormulaC12H12BrN5O2
Molecular Weight338.17 g/mol
Exact Mass337.02
IUPAC NameN-[[1-(3-bromo-4-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine
SMILESO=[N+]([O-])c1ccc(-n2cc(CNC3CC3)nn2)cc1Br
InChIInChI=1S/C12H12BrN5O2/c13-11-5-10(3-4-12(11)18(19)20)17-7-9(15-16-17)6-14-8-1-2-8/h3-5,7-8,14H,1-2,6H2
InChIKeyIHEPARLWLMVKPJ-UHFFFAOYSA-N
XLogP2.19
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine
CID 116813920
N-[[1-(2,3-dihydro-1H-inden-5-yl)triazol-4-yl]methyl]cyclopropanamine
CID 66204627
N-[[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]methyl]cyclopropanamine
CID 107580475
[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]methanamine
CID 82844757
2-[1-(4-bromo-3-nitrophenyl)triazol-4-yl]ethanamine
CID 116641621
1-[1-(3-bromo-4-nitrophenyl)triazol-4-yl]ethanol
CID 82866649
2-methyl-N-[[1-(3-methyl-4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66204679
N-[[1-(4-tert-butylphenyl)triazol-4-yl]methyl]cyclopropanamine
CID 66207271
N-[[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine
CID 66205668
N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]cyclopropanamine
CID 66204621
N-[[1-(4-methylsulfanylphenyl)triazol-4-yl]methyl]cyclopropanamine
CID 66205641
N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]cyclopropanamine
CID 81271668

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-bromo-4-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-(3-bromo-4-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine (CID 82866050) is N-[[1-(3-bromo-4-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-(3-bromo-4-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-(3-bromo-4-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine is O=[N+]([O-])c1ccc(-n2cc(CNC3CC3)nn2)cc1Br.
What is the InChIKey of N-[[1-(3-bromo-4-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine?
The InChIKey is IHEPARLWLMVKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5O2/c13-11-5-10(3-4-12(11)18(19)20)17-7-9(15-16-17)6-14-8-1-2-8/h3-5,7-8,14H,1-2,6H2.
What are the key properties of N-[[1-(3-bromo-4-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine?
N-[[1-(3-bromo-4-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine has a molecular weight of 338.17 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-bromo-4-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 82866050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).