1-(4-bromo-2-nitrophenyl)-5-propan-2-yltriazol-4-amine

C11H12BrN5O2 — CID 79509041

IUPAC1-(4-bromo-2-nitrophenyl)-5-propan-2-yltriazol-4-amine
SMILESCC(C)c1c(N)nnn1-c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrN5O2/c1-6(2)10-11(13)14-15-16(10)8-4-3-7(12)5-9(8)17(18)19/h3-6H,13H2,1-2H3
InChIKeyVXIRSLGTOXAALA-UHFFFAOYSA-N
MW326.15 g/mol
LogP2.64
Rot. Bonds3

About 1-(4-bromo-2-nitrophenyl)-5-propan-2-yltriazol-4-amine

1-(4-bromo-2-nitrophenyl)-5-propan-2-yltriazol-4-amine (PubChem CID 79509041) has the molecular formula C11H12BrN5O2 and a molecular weight of 326.15 g/mol. Its IUPAC name is 1-(4-bromo-2-nitrophenyl)-5-propan-2-yltriazol-4-amine.

Molecular Properties

Compound Name1-(4-bromo-2-nitrophenyl)-5-propan-2-yltriazol-4-amine
PubChem CID79509041
Molecular FormulaC11H12BrN5O2
Molecular Weight326.15 g/mol
Exact Mass325.02
IUPAC Name1-(4-bromo-2-nitrophenyl)-5-propan-2-yltriazol-4-amine
SMILESCC(C)c1c(N)nnn1-c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrN5O2/c1-6(2)10-11(13)14-15-16(10)8-4-3-7(12)5-9(8)17(18)19/h3-6H,13H2,1-2H3
InChIKeyVXIRSLGTOXAALA-UHFFFAOYSA-N
XLogP2.64
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 52.64
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

4-(4-amino-5-propan-2-yltriazol-1-yl)-3-nitrobenzonitrile
CID 79507456
1-(4-bromo-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid
CID 43381171
1-(2-methyl-6-nitrophenyl)-5-propan-2-yltriazol-4-amine
CID 79508400
1-(4-methyl-2-nitrophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43381154
1-(2-chloro-4-iodophenyl)-5-propan-2-yltriazol-4-amine
CID 107608277
1-(2,5-dimethylphenyl)-5-propan-2-yltriazol-4-amine
CID 79500843
N-[[1-(4-bromo-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66205688
5-amino-1-(4-methyl-2-nitrophenyl)triazole-4-carboxamide
CID 10539377
1-(4-bromo-2-nitrophenyl)azetidin-3-amine
CID 65250097
1-(4-bromo-2-nitrophenyl)pyrazole-3-carboxamide
CID 64781002
4-(4-amino-5-propyltriazol-1-yl)-3-nitrobenzonitrile
CID 79509056
1-(4-bromo-2-nitrophenyl)-2-propan-2-ylpyrrolidine
CID 62897062

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-nitrophenyl)-5-propan-2-yltriazol-4-amine?
The IUPAC name of 1-(4-bromo-2-nitrophenyl)-5-propan-2-yltriazol-4-amine (CID 79509041) is 1-(4-bromo-2-nitrophenyl)-5-propan-2-yltriazol-4-amine.
What is the SMILES notation for 1-(4-bromo-2-nitrophenyl)-5-propan-2-yltriazol-4-amine?
The canonical SMILES for 1-(4-bromo-2-nitrophenyl)-5-propan-2-yltriazol-4-amine is CC(C)c1c(N)nnn1-c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-bromo-2-nitrophenyl)-5-propan-2-yltriazol-4-amine?
The InChIKey is VXIRSLGTOXAALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN5O2/c1-6(2)10-11(13)14-15-16(10)8-4-3-7(12)5-9(8)17(18)19/h3-6H,13H2,1-2H3.
What are the key properties of 1-(4-bromo-2-nitrophenyl)-5-propan-2-yltriazol-4-amine?
1-(4-bromo-2-nitrophenyl)-5-propan-2-yltriazol-4-amine has a molecular weight of 326.15 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-nitrophenyl)-5-propan-2-yltriazol-4-amine is sourced from PubChem (CID 79509041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).