2-[[(4-amino-1,2,4-triazol-3-yl)diazenyl]methyl]-4,6-dibromophenol

C9H8Br2N6O — CID 91898331

IUPAC2-[[(4-amino-1,2,4-triazol-3-yl)diazenyl]methyl]-4,6-dibromophenol
SMILESNn1cnnc1/N=N/Cc1cc(Br)cc(Br)c1O
InChIInChI=1S/C9H8Br2N6O/c10-6-1-5(8(18)7(11)2-6)3-13-15-9-16-14-4-17(9)12/h1-2,4,18H,3,12H2/b15-13+
InChIKeyXPLHPBZBZOSSHR-FYWRMAATSA-N
MW376.01 g/mol
LogP2.51
Rot. Bonds3

About 2-[[(4-amino-1,2,4-triazol-3-yl)diazenyl]methyl]-4,6-dibromophenol

2-[[(4-amino-1,2,4-triazol-3-yl)diazenyl]methyl]-4,6-dibromophenol (PubChem CID 91898331) has the molecular formula C9H8Br2N6O and a molecular weight of 376.01 g/mol. Its IUPAC name is 2-[[(4-amino-1,2,4-triazol-3-yl)diazenyl]methyl]-4,6-dibromophenol.

Molecular Properties

Compound Name2-[[(4-amino-1,2,4-triazol-3-yl)diazenyl]methyl]-4,6-dibromophenol
PubChem CID91898331
Molecular FormulaC9H8Br2N6O
Molecular Weight376.01 g/mol
Exact Mass373.91
IUPAC Name2-[[(4-amino-1,2,4-triazol-3-yl)diazenyl]methyl]-4,6-dibromophenol
SMILESNn1cnnc1/N=N/Cc1cc(Br)cc(Br)c1O
InChIInChI=1S/C9H8Br2N6O/c10-6-1-5(8(18)7(11)2-6)3-13-15-9-16-14-4-17(9)12/h1-2,4,18H,3,12H2/b15-13+
InChIKeyXPLHPBZBZOSSHR-FYWRMAATSA-N
XLogP2.51
TPSA101.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.01
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-amino-1,2,4-triazol-3-yl)diazenyl]methyl]-4,6-dibromophenol?
The IUPAC name of 2-[[(4-amino-1,2,4-triazol-3-yl)diazenyl]methyl]-4,6-dibromophenol (CID 91898331) is 2-[[(4-amino-1,2,4-triazol-3-yl)diazenyl]methyl]-4,6-dibromophenol.
What is the SMILES notation for 2-[[(4-amino-1,2,4-triazol-3-yl)diazenyl]methyl]-4,6-dibromophenol?
The canonical SMILES for 2-[[(4-amino-1,2,4-triazol-3-yl)diazenyl]methyl]-4,6-dibromophenol is Nn1cnnc1/N=N/Cc1cc(Br)cc(Br)c1O.
What is the InChIKey of 2-[[(4-amino-1,2,4-triazol-3-yl)diazenyl]methyl]-4,6-dibromophenol?
The InChIKey is XPLHPBZBZOSSHR-FYWRMAATSA-N. The full InChI is InChI=1S/C9H8Br2N6O/c10-6-1-5(8(18)7(11)2-6)3-13-15-9-16-14-4-17(9)12/h1-2,4,18H,3,12H2/b15-13+.
What are the key properties of 2-[[(4-amino-1,2,4-triazol-3-yl)diazenyl]methyl]-4,6-dibromophenol?
2-[[(4-amino-1,2,4-triazol-3-yl)diazenyl]methyl]-4,6-dibromophenol has a molecular weight of 376.01 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-amino-1,2,4-triazol-3-yl)diazenyl]methyl]-4,6-dibromophenol is sourced from PubChem (CID 91898331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).