2-bromo-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol

C9H7BrN4O — CID 135635856

IUPAC2-bromo-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol
SMILESOc1c(Br)cccc1/C=N/c1ncn[nH]1
InChIInChI=1S/C9H7BrN4O/c10-7-3-1-2-6(8(7)15)4-11-9-12-5-13-14-9/h1-5,15H,(H,12,13,14)/b11-4+
InChIKeyADGPQTDOKIXRTE-NYYWCZLTSA-N
MW267.09 g/mol
LogP2.02
Rot. Bonds2

About 2-bromo-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol

2-bromo-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol (PubChem CID 135635856) has the molecular formula C9H7BrN4O and a molecular weight of 267.09 g/mol. Its IUPAC name is 2-bromo-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol
PubChem CID135635856
Molecular FormulaC9H7BrN4O
Molecular Weight267.09 g/mol
Exact Mass265.98
IUPAC Name2-bromo-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol
SMILESOc1c(Br)cccc1/C=N/c1ncn[nH]1
InChIInChI=1S/C9H7BrN4O/c10-7-3-1-2-6(8(7)15)4-11-9-12-5-13-14-9/h1-5,15H,(H,12,13,14)/b11-4+
InChIKeyADGPQTDOKIXRTE-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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol?
The IUPAC name of 2-bromo-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol (CID 135635856) is 2-bromo-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol.
What is the SMILES notation for 2-bromo-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol?
The canonical SMILES for 2-bromo-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol is Oc1c(Br)cccc1/C=N/c1ncn[nH]1.
What is the InChIKey of 2-bromo-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol?
The InChIKey is ADGPQTDOKIXRTE-NYYWCZLTSA-N. The full InChI is InChI=1S/C9H7BrN4O/c10-7-3-1-2-6(8(7)15)4-11-9-12-5-13-14-9/h1-5,15H,(H,12,13,14)/b11-4+.
What are the key properties of 2-bromo-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol?
2-bromo-6-[(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 2-bromo-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol is sourced from PubChem (CID 135635856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).