2,4-dibromo-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol

C9H6Br2N4O — CID 135452089

IUPAC2,4-dibromo-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol
SMILESOc1c(Br)cc(Br)cc1C=Nc1ncn[nH]1
InChIInChI=1S/C9H6Br2N4O/c10-6-1-5(8(16)7(11)2-6)3-12-9-13-4-14-15-9/h1-4,16H,(H,13,14,15)
InChIKeyXLZYRGAKSUHPJX-UHFFFAOYSA-N
MW345.98 g/mol
LogP2.79
Rot. Bonds2

About 2,4-dibromo-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol

2,4-dibromo-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol (PubChem CID 135452089) has the molecular formula C9H6Br2N4O and a molecular weight of 345.98 g/mol. Its IUPAC name is 2,4-dibromo-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol.

Molecular Properties

Compound Name2,4-dibromo-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol
PubChem CID135452089
Molecular FormulaC9H6Br2N4O
Molecular Weight345.98 g/mol
Exact Mass343.89
IUPAC Name2,4-dibromo-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol
SMILESOc1c(Br)cc(Br)cc1C=Nc1ncn[nH]1
InChIInChI=1S/C9H6Br2N4O/c10-6-1-5(8(16)7(11)2-6)3-12-9-13-4-14-15-9/h1-4,16H,(H,13,14,15)
InChIKeyXLZYRGAKSUHPJX-UHFFFAOYSA-N
XLogP2.79
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.98
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,4-dibromo-6-[(4H-1,2,4-triazol-4-ylamino)methyl]phenol
CID 4552200
2-bromo-6-[(E)-(1H-1,2,4-triazol-3-ylimino)methyl]phenol
CID 135635856
3,5-dibromo-2-hydroxybenzaldehyde (4-amino-4H-1,2,4-triazol-3-yl)hydrazone
CID 135511007
2-[(E)-(1H-1,2,4-Triazol-5-ylimino)methyl]phenol
CID 135408690
4-bromo-2-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenol
CID 135569092
2-bromo-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
CID 156016095
2-{[(1H-1,2,4-triazol-5-yl)imino]methyl}phenol
CID 246394
2,4-Dibromo-6-((4H-1,2,4-triazol-4-ylimino)methyl)phenol
CID 135563568
4-bromo-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol
CID 135458836
2-bromo-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol
CID 950372
2,4-Dibromo-6-(1,2,4-triazol-4-yliminomethyl)phenol
CID 668420
(E)-1-(5-bromo-2-methoxyphenyl)-N-(1H-1,2,4-triazol-5-yl)methanimine
CID 9586607

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol?
The IUPAC name of 2,4-dibromo-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol (CID 135452089) is 2,4-dibromo-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol.
What is the SMILES notation for 2,4-dibromo-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol?
The canonical SMILES for 2,4-dibromo-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol is Oc1c(Br)cc(Br)cc1C=Nc1ncn[nH]1.
What is the InChIKey of 2,4-dibromo-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol?
The InChIKey is XLZYRGAKSUHPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2N4O/c10-6-1-5(8(16)7(11)2-6)3-12-9-13-4-14-15-9/h1-4,16H,(H,13,14,15).
What are the key properties of 2,4-dibromo-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol?
2,4-dibromo-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol has a molecular weight of 345.98 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol is sourced from PubChem (CID 135452089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).