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

C10H9BrN4O2 — CID 135421757

IUPAC4-bromo-2-methoxy-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol
SMILESCOc1cc(Br)cc(/C=N/c2ncn[nH]2)c1O
InChIInChI=1S/C10H9BrN4O2/c1-17-8-3-7(11)2-6(9(8)16)4-12-10-13-5-14-15-10/h2-5,16H,1H3,(H,13,14,15)/b12-4+
InChIKeyIBMAUEQRPGRLIX-UUILKARUSA-N
MW297.11 g/mol
LogP2.03
Rot. Bonds3

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

4-bromo-2-methoxy-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol (PubChem CID 135421757) has the molecular formula C10H9BrN4O2 and a molecular weight of 297.11 g/mol. Its IUPAC name is 4-bromo-2-methoxy-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-methoxy-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol
PubChem CID135421757
Molecular FormulaC10H9BrN4O2
Molecular Weight297.11 g/mol
Exact Mass295.99
IUPAC Name4-bromo-2-methoxy-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol
SMILESCOc1cc(Br)cc(/C=N/c2ncn[nH]2)c1O
InChIInChI=1S/C10H9BrN4O2/c1-17-8-3-7(11)2-6(9(8)16)4-12-10-13-5-14-15-10/h2-5,16H,1H3,(H,13,14,15)/b12-4+
InChIKeyIBMAUEQRPGRLIX-UUILKARUSA-N
XLogP2.03
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-bromo-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methylidene]cyclohexa-2,5-dien-1-one
CID 135415514
5-bromo-2-ethoxy-4-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenol
CID 135544651
3-bromo-6-methoxy-2-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
CID 156015596
4-bromo-2-methoxy-6-[(E)-2H-tetrazol-5-yliminomethyl]phenol
CID 136236257
(E)-2-(((4H-1,2,4-triazol-4-yl)imino)methyl)-6-methoxyphenol
CID 135578243
2-(((4h-1,2,4-Triazol-3-yl)imino)methyl)-6-methoxyphenol
CID 3808113
(E)-1-(5-bromo-2-methoxyphenyl)-N-(1H-1,2,4-triazol-5-yl)methanimine
CID 9586607
2-ethoxy-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol
CID 135458812
2-methoxy-6-[(E)-(4H-1,2,4-triazol-3-ylimino)methyl]phenol
CID 135647166
4-bromo-2-methoxy-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol
CID 779145
4-bromo-2-methoxy-6-(2H-tetrazol-5-yliminomethyl)phenol
CID 136629730
2-Hydroxy-3-methoxybenzylidene-4h-1,2,4-triazol-4-amine
CID 771797

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol?
The IUPAC name of 4-bromo-2-methoxy-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol (CID 135421757) is 4-bromo-2-methoxy-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-methoxy-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol?
The canonical SMILES for 4-bromo-2-methoxy-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol is COc1cc(Br)cc(/C=N/c2ncn[nH]2)c1O.
What is the InChIKey of 4-bromo-2-methoxy-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol?
The InChIKey is IBMAUEQRPGRLIX-UUILKARUSA-N. The full InChI is InChI=1S/C10H9BrN4O2/c1-17-8-3-7(11)2-6(9(8)16)4-12-10-13-5-14-15-10/h2-5,16H,1H3,(H,13,14,15)/b12-4+.
What are the key properties of 4-bromo-2-methoxy-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol?
4-bromo-2-methoxy-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol has a molecular weight of 297.11 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol is sourced from PubChem (CID 135421757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).