4-bromo-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol

C9H7BrN4O — CID 135458836

IUPAC4-bromo-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol
SMILESOc1ccc(Br)cc1/C=N/c1ncn[nH]1
InChIInChI=1S/C9H7BrN4O/c10-7-1-2-8(15)6(3-7)4-11-9-12-5-13-14-9/h1-5,15H,(H,12,13,14)/b11-4+
InChIKeyDYFZFYNIGDYWDR-NYYWCZLTSA-N
MW267.09 g/mol
LogP2.02
Rot. Bonds2

About 4-bromo-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol

4-bromo-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol (PubChem CID 135458836) has the molecular formula C9H7BrN4O and a molecular weight of 267.09 g/mol. Its IUPAC name is 4-bromo-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol
PubChem CID135458836
Molecular FormulaC9H7BrN4O
Molecular Weight267.09 g/mol
Exact Mass265.98
IUPAC Name4-bromo-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol
SMILESOc1ccc(Br)cc1/C=N/c1ncn[nH]1
InChIInChI=1S/C9H7BrN4O/c10-7-1-2-8(15)6(3-7)4-11-9-12-5-13-14-9/h1-5,15H,(H,12,13,14)/b11-4+
InChIKeyDYFZFYNIGDYWDR-NYYWCZLTSA-N
XLogP2.02
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.09
LogP ≤ 52.02
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-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
4-Bromo-2-[(1,2,4-triazol-4-ylamino)methyl]phenol
CID 661648
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
(E)-2-(((1H-1,2,4-triazol-3-yl)imino)methyl)-6-allylphenol
CID 135449552
2,4-Dibromo-6-((4H-1,2,4-triazol-4-ylimino)methyl)phenol
CID 135563568
N'-[(E)-(5-bromo-2-hydroxyphenyl)methylidene]-2-(1H-1,2,4-triazol-1-yl)acetohydrazide
CID 135576422
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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol?
The IUPAC name of 4-bromo-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol (CID 135458836) is 4-bromo-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol is Oc1ccc(Br)cc1/C=N/c1ncn[nH]1.
What is the InChIKey of 4-bromo-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol?
The InChIKey is DYFZFYNIGDYWDR-NYYWCZLTSA-N. The full InChI is InChI=1S/C9H7BrN4O/c10-7-1-2-8(15)6(3-7)4-11-9-12-5-13-14-9/h1-5,15H,(H,12,13,14)/b11-4+.
What are the key properties of 4-bromo-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol?
4-bromo-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol has a molecular weight of 267.09 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol is sourced from PubChem (CID 135458836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).