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

C11H11BrN4O2 — CID 135544651

IUPAC5-bromo-2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
SMILESCCOc1cc(/C=N/n2cnnc2)c(Br)cc1O
InChIInChI=1S/C11H11BrN4O2/c1-2-18-11-3-8(9(12)4-10(11)17)5-15-16-6-13-14-7-16/h3-7,17H,2H2,1H3/b15-5+
InChIKeyAMTSJWSKNYMYHU-PJQLUOCWSA-N
MW311.14 g/mol
LogP2.03
Rot. Bonds4

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

5-bromo-2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol (PubChem CID 135544651) has the molecular formula C11H11BrN4O2 and a molecular weight of 311.14 g/mol. Its IUPAC name is 5-bromo-2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol.

Molecular Properties

Compound Name5-bromo-2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
PubChem CID135544651
Molecular FormulaC11H11BrN4O2
Molecular Weight311.14 g/mol
Exact Mass310.01
IUPAC Name5-bromo-2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
SMILESCCOc1cc(/C=N/n2cnnc2)c(Br)cc1O
InChIInChI=1S/C11H11BrN4O2/c1-2-18-11-3-8(9(12)4-10(11)17)5-15-16-6-13-14-7-16/h3-7,17H,2H2,1H3/b15-5+
InChIKeyAMTSJWSKNYMYHU-PJQLUOCWSA-N
XLogP2.03
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-bromo-2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Ethoxy-4-((4H-1,2,4-triazol-4-ylimino)methyl)phenol
CID 135449248
2-Methoxy-4-((4H-1,2,4-triazol-4-ylimino)methyl)phenol
CID 135421763
(4Z)-2-bromo-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methylidene]cyclohexa-2,5-dien-1-one
CID 135415514
N-[4-(allyloxy)-3-methoxybenzylidene]-1H-1,2,4-triazol-1-amine
CID 56642820
2-ethoxy-6-(prop-2-en-1-yl)-4-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenol
CID 135449195
(E)-N-(4-ethoxy-3-methoxybenzylidene)-4H-1,2,4-triazol-4-amine
CID 6858880
3-bromo-6-methoxy-2-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
CID 156015596
(E)-1-(3-ethoxy-4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 156018777
2-iodo-6-methoxy-4-[(4H-1,2,4-triazol-4-ylimino)methyl]phenol
CID 135411960
2-ethoxy-6-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenol
CID 135458820
(E)-2-(((4H-1,2,4-triazol-4-yl)imino)methyl)-6-methoxyphenol
CID 135578243
(6E)-4-bromo-2-methoxy-6-[(1H-1,2,4-triazol-5-ylamino)methylidene]cyclohexa-2,4-dien-1-one
CID 135421757

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The IUPAC name of 5-bromo-2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol (CID 135544651) is 5-bromo-2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol.
What is the SMILES notation for 5-bromo-2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The canonical SMILES for 5-bromo-2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol is CCOc1cc(/C=N/n2cnnc2)c(Br)cc1O.
What is the InChIKey of 5-bromo-2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The InChIKey is AMTSJWSKNYMYHU-PJQLUOCWSA-N. The full InChI is InChI=1S/C11H11BrN4O2/c1-2-18-11-3-8(9(12)4-10(11)17)5-15-16-6-13-14-7-16/h3-7,17H,2H2,1H3/b15-5+.
What are the key properties of 5-bromo-2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
5-bromo-2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol has a molecular weight of 311.14 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol is sourced from PubChem (CID 135544651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).