2-bromo-5-(1,2,4-triazol-4-yl)aniline

C8H7BrN4 — CID 79767788

IUPAC2-bromo-5-(1,2,4-triazol-4-yl)aniline
SMILESNc1cc(-n2cnnc2)ccc1Br
InChIInChI=1S/C8H7BrN4/c9-7-2-1-6(3-8(7)10)13-4-11-12-5-13/h1-5H,10H2
InChIKeyIPYURJVOMQBPBW-UHFFFAOYSA-N
MW239.08 g/mol
LogP1.61
Rot. Bonds1

About 2-bromo-5-(1,2,4-triazol-4-yl)aniline

2-bromo-5-(1,2,4-triazol-4-yl)aniline (PubChem CID 79767788) has the molecular formula C8H7BrN4 and a molecular weight of 239.08 g/mol. Its IUPAC name is 2-bromo-5-(1,2,4-triazol-4-yl)aniline.

Molecular Properties

Compound Name2-bromo-5-(1,2,4-triazol-4-yl)aniline
PubChem CID79767788
Molecular FormulaC8H7BrN4
Molecular Weight239.08 g/mol
Exact Mass237.99
IUPAC Name2-bromo-5-(1,2,4-triazol-4-yl)aniline
SMILESNc1cc(-n2cnnc2)ccc1Br
InChIInChI=1S/C8H7BrN4/c9-7-2-1-6(3-8(7)10)13-4-11-12-5-13/h1-5H,10H2
InChIKeyIPYURJVOMQBPBW-UHFFFAOYSA-N
XLogP1.61
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.08
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(1,2,4-triazol-4-yl)aniline?
The IUPAC name of 2-bromo-5-(1,2,4-triazol-4-yl)aniline (CID 79767788) is 2-bromo-5-(1,2,4-triazol-4-yl)aniline.
What is the SMILES notation for 2-bromo-5-(1,2,4-triazol-4-yl)aniline?
The canonical SMILES for 2-bromo-5-(1,2,4-triazol-4-yl)aniline is Nc1cc(-n2cnnc2)ccc1Br.
What is the InChIKey of 2-bromo-5-(1,2,4-triazol-4-yl)aniline?
The InChIKey is IPYURJVOMQBPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN4/c9-7-2-1-6(3-8(7)10)13-4-11-12-5-13/h1-5H,10H2.
What are the key properties of 2-bromo-5-(1,2,4-triazol-4-yl)aniline?
2-bromo-5-(1,2,4-triazol-4-yl)aniline has a molecular weight of 239.08 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(1,2,4-triazol-4-yl)aniline is sourced from PubChem (CID 79767788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).