N-[[1-(4-bromo-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine

C12H14BrN5O2 — CID 66205688

IUPACN-[[1-(4-bromo-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(-c2ccc(Br)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C12H14BrN5O2/c1-8(2)14-6-10-7-17(16-15-10)11-4-3-9(13)5-12(11)18(19)20/h3-5,7-8,14H,6H2,1-2H3
InChIKeyXEGZXIAZRCUWDP-UHFFFAOYSA-N
MW340.18 g/mol
LogP2.44
Rot. Bonds5

About N-[[1-(4-bromo-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine

N-[[1-(4-bromo-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine (PubChem CID 66205688) has the molecular formula C12H14BrN5O2 and a molecular weight of 340.18 g/mol. Its IUPAC name is N-[[1-(4-bromo-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(4-bromo-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
PubChem CID66205688
Molecular FormulaC12H14BrN5O2
Molecular Weight340.18 g/mol
Exact Mass339.03
IUPAC NameN-[[1-(4-bromo-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(-c2ccc(Br)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C12H14BrN5O2/c1-8(2)14-6-10-7-17(16-15-10)11-4-3-9(13)5-12(11)18(19)20/h3-5,7-8,14H,6H2,1-2H3
InChIKeyXEGZXIAZRCUWDP-UHFFFAOYSA-N
XLogP2.44
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 52.44
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

3-nitro-4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]benzonitrile
CID 79027180
N-[[1-(5-methyl-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
CID 115912736
N-[[1-(2-fluoro-5-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66205678
N-[[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]methyl]ethanamine
CID 66206699
N-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66207291
[1-(4-methyl-2-nitrophenyl)triazol-4-yl]methanamine
CID 62055823
N-[[1-(2-ethylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 66206254
4-(bromomethyl)-1-(4-fluoro-2-nitrophenyl)triazole
CID 62400425
N-[[1-(2,5-dimethylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 66205044
N-[[1-(4,5-dimethyl-2-nitrophenyl)triazol-4-yl]methyl]ethanamine
CID 66205701
4-[1-(4-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104539000
4-(chloromethyl)-1-(4-fluoro-2-nitrophenyl)triazole
CID 55066901

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-bromo-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(4-bromo-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine (CID 66205688) is N-[[1-(4-bromo-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(4-bromo-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(4-bromo-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cn(-c2ccc(Br)cc2[N+](=O)[O-])nn1.
What is the InChIKey of N-[[1-(4-bromo-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine?
The InChIKey is XEGZXIAZRCUWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O2/c1-8(2)14-6-10-7-17(16-15-10)11-4-3-9(13)5-12(11)18(19)20/h3-5,7-8,14H,6H2,1-2H3.
What are the key properties of N-[[1-(4-bromo-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine?
N-[[1-(4-bromo-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine has a molecular weight of 340.18 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-bromo-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 66205688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).