2-[1-(4-bromo-3-nitrophenyl)triazol-4-yl]ethanamine

C10H10BrN5O2 — CID 116641621

IUPAC2-[1-(4-bromo-3-nitrophenyl)triazol-4-yl]ethanamine
SMILESNCCc1cn(-c2ccc(Br)c([N+](=O)[O-])c2)nn1
InChIInChI=1S/C10H10BrN5O2/c11-9-2-1-8(5-10(9)16(17)18)15-6-7(3-4-12)13-14-15/h1-2,5-6H,3-4,12H2
InChIKeyKWJQLYLVQTZBFV-UHFFFAOYSA-N
MW312.13 g/mol
LogP1.44
Rot. Bonds4

About 2-[1-(4-bromo-3-nitrophenyl)triazol-4-yl]ethanamine

2-[1-(4-bromo-3-nitrophenyl)triazol-4-yl]ethanamine (PubChem CID 116641621) has the molecular formula C10H10BrN5O2 and a molecular weight of 312.13 g/mol. Its IUPAC name is 2-[1-(4-bromo-3-nitrophenyl)triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(4-bromo-3-nitrophenyl)triazol-4-yl]ethanamine
PubChem CID116641621
Molecular FormulaC10H10BrN5O2
Molecular Weight312.13 g/mol
Exact Mass311.00
IUPAC Name2-[1-(4-bromo-3-nitrophenyl)triazol-4-yl]ethanamine
SMILESNCCc1cn(-c2ccc(Br)c([N+](=O)[O-])c2)nn1
InChIInChI=1S/C10H10BrN5O2/c11-9-2-1-8(5-10(9)16(17)18)15-6-7(3-4-12)13-14-15/h1-2,5-6H,3-4,12H2
InChIKeyKWJQLYLVQTZBFV-UHFFFAOYSA-N
XLogP1.44
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 51.44
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

2-[1-(4-methyl-3-nitrophenyl)triazol-4-yl]ethanamine
CID 116641573
2-[1-(4-bromo-3-fluorophenyl)triazol-4-yl]ethanamine
CID 116641612
[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]methanamine
CID 82844757
2-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]ethanamine
CID 116813867
2-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]ethanol
CID 82843995
4-(2-chloroethyl)-1-(4-chloro-3-nitrophenyl)triazole
CID 62401160
1-(4-bromo-3-nitrophenyl)-4-(1-bromopropyl)triazole
CID 113482833
2-[1-(6-bromonaphthalen-2-yl)triazol-4-yl]ethanamine
CID 116641627
4-(bromomethyl)-1-(4-methyl-3-nitrophenyl)triazole
CID 62402098
4-(bromomethyl)-1-(4-chloro-3-nitrophenyl)triazole
CID 62401161
2-[1-(2,4-dimethyl-5-nitrophenyl)triazol-4-yl]ethanamine
CID 116641645
3-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106220642

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-3-nitrophenyl)triazol-4-yl]ethanamine?
The IUPAC name of 2-[1-(4-bromo-3-nitrophenyl)triazol-4-yl]ethanamine (CID 116641621) is 2-[1-(4-bromo-3-nitrophenyl)triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[1-(4-bromo-3-nitrophenyl)triazol-4-yl]ethanamine?
The canonical SMILES for 2-[1-(4-bromo-3-nitrophenyl)triazol-4-yl]ethanamine is NCCc1cn(-c2ccc(Br)c([N+](=O)[O-])c2)nn1.
What is the InChIKey of 2-[1-(4-bromo-3-nitrophenyl)triazol-4-yl]ethanamine?
The InChIKey is KWJQLYLVQTZBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN5O2/c11-9-2-1-8(5-10(9)16(17)18)15-6-7(3-4-12)13-14-15/h1-2,5-6H,3-4,12H2.
What are the key properties of 2-[1-(4-bromo-3-nitrophenyl)triazol-4-yl]ethanamine?
2-[1-(4-bromo-3-nitrophenyl)triazol-4-yl]ethanamine has a molecular weight of 312.13 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-3-nitrophenyl)triazol-4-yl]ethanamine is sourced from PubChem (CID 116641621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).