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

C9H7BrN4O — CID 135569092

IUPAC4-bromo-2-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
SMILESOc1ccc(Br)cc1/C=N/n1cnnc1
InChIInChI=1S/C9H7BrN4O/c10-8-1-2-9(15)7(3-8)4-13-14-5-11-12-6-14/h1-6,15H/b13-4+
InChIKeyZNJKBUYYFGCGNR-YIXHJXPBSA-N
MW267.09 g/mol
LogP1.63
Rot. Bonds2

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

4-bromo-2-[(E)-1,2,4-triazol-4-yliminomethyl]phenol (PubChem CID 135569092) has the molecular formula C9H7BrN4O and a molecular weight of 267.09 g/mol. Its IUPAC name is 4-bromo-2-[(E)-1,2,4-triazol-4-yliminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
PubChem CID135569092
Molecular FormulaC9H7BrN4O
Molecular Weight267.09 g/mol
Exact Mass265.98
IUPAC Name4-bromo-2-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
SMILESOc1ccc(Br)cc1/C=N/n1cnnc1
InChIInChI=1S/C9H7BrN4O/c10-8-1-2-9(15)7(3-8)4-13-14-5-11-12-6-14/h1-6,15H/b13-4+
InChIKeyZNJKBUYYFGCGNR-YIXHJXPBSA-N
XLogP1.63
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.09
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The IUPAC name of 4-bromo-2-[(E)-1,2,4-triazol-4-yliminomethyl]phenol (CID 135569092) is 4-bromo-2-[(E)-1,2,4-triazol-4-yliminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[(E)-1,2,4-triazol-4-yliminomethyl]phenol is Oc1ccc(Br)cc1/C=N/n1cnnc1.
What is the InChIKey of 4-bromo-2-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The InChIKey is ZNJKBUYYFGCGNR-YIXHJXPBSA-N. The full InChI is InChI=1S/C9H7BrN4O/c10-8-1-2-9(15)7(3-8)4-13-14-5-11-12-6-14/h1-6,15H/b13-4+.
What are the key properties of 4-bromo-2-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
4-bromo-2-[(E)-1,2,4-triazol-4-yliminomethyl]phenol has a molecular weight of 267.09 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(E)-1,2,4-triazol-4-yliminomethyl]phenol is sourced from PubChem (CID 135569092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).