1-(4-bromo-3-nitrophenyl)-5-cyclopropyltriazol-4-amine

C11H10BrN5O2 — CID 79768021

IUPAC1-(4-bromo-3-nitrophenyl)-5-cyclopropyltriazol-4-amine
SMILESNc1nnn(-c2ccc(Br)c([N+](=O)[O-])c2)c1C1CC1
InChIInChI=1S/C11H10BrN5O2/c12-8-4-3-7(5-9(8)17(18)19)16-10(6-1-2-6)11(13)14-15-16/h3-6H,1-2,13H2
InChIKeyWEVYMPYIONNGTM-UHFFFAOYSA-N
MW324.14 g/mol
LogP2.40
Rot. Bonds3

About 1-(4-bromo-3-nitrophenyl)-5-cyclopropyltriazol-4-amine

1-(4-bromo-3-nitrophenyl)-5-cyclopropyltriazol-4-amine (PubChem CID 79768021) has the molecular formula C11H10BrN5O2 and a molecular weight of 324.14 g/mol. Its IUPAC name is 1-(4-bromo-3-nitrophenyl)-5-cyclopropyltriazol-4-amine.

Molecular Properties

Compound Name1-(4-bromo-3-nitrophenyl)-5-cyclopropyltriazol-4-amine
PubChem CID79768021
Molecular FormulaC11H10BrN5O2
Molecular Weight324.14 g/mol
Exact Mass323.00
IUPAC Name1-(4-bromo-3-nitrophenyl)-5-cyclopropyltriazol-4-amine
SMILESNc1nnn(-c2ccc(Br)c([N+](=O)[O-])c2)c1C1CC1
InChIInChI=1S/C11H10BrN5O2/c12-8-4-3-7(5-9(8)17(18)19)16-10(6-1-2-6)11(13)14-15-16/h3-6H,1-2,13H2
InChIKeyWEVYMPYIONNGTM-UHFFFAOYSA-N
XLogP2.40
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 52.40
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-nitrophenyl)-5-cyclopropyltriazol-4-amine?
The IUPAC name of 1-(4-bromo-3-nitrophenyl)-5-cyclopropyltriazol-4-amine (CID 79768021) is 1-(4-bromo-3-nitrophenyl)-5-cyclopropyltriazol-4-amine.
What is the SMILES notation for 1-(4-bromo-3-nitrophenyl)-5-cyclopropyltriazol-4-amine?
The canonical SMILES for 1-(4-bromo-3-nitrophenyl)-5-cyclopropyltriazol-4-amine is Nc1nnn(-c2ccc(Br)c([N+](=O)[O-])c2)c1C1CC1.
What is the InChIKey of 1-(4-bromo-3-nitrophenyl)-5-cyclopropyltriazol-4-amine?
The InChIKey is WEVYMPYIONNGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN5O2/c12-8-4-3-7(5-9(8)17(18)19)16-10(6-1-2-6)11(13)14-15-16/h3-6H,1-2,13H2.
What are the key properties of 1-(4-bromo-3-nitrophenyl)-5-cyclopropyltriazol-4-amine?
1-(4-bromo-3-nitrophenyl)-5-cyclopropyltriazol-4-amine has a molecular weight of 324.14 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-nitrophenyl)-5-cyclopropyltriazol-4-amine is sourced from PubChem (CID 79768021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).