[2-(1,2,4-triazol-4-yliminomethyl)phenyl] 2-bromobenzoate

C16H11BrN4O2 — CID 1219958

IUPAC[2-(1,2,4-triazol-4-yliminomethyl)phenyl] 2-bromobenzoate
SMILESO=C(Oc1ccccc1C=Nn1cnnc1)c1ccccc1Br
InChIInChI=1S/C16H11BrN4O2/c17-14-7-3-2-6-13(14)16(22)23-15-8-4-1-5-12(15)9-20-21-10-18-19-11-21/h1-11H
InChIKeyKFHIPUAGAWUICQ-UHFFFAOYSA-N
MW371.19 g/mol
LogP3.14
Rot. Bonds4

About [2-(1,2,4-triazol-4-yliminomethyl)phenyl] 2-bromobenzoate

[2-(1,2,4-triazol-4-yliminomethyl)phenyl] 2-bromobenzoate (PubChem CID 1219958) has the molecular formula C16H11BrN4O2 and a molecular weight of 371.19 g/mol. Its IUPAC name is [2-(1,2,4-triazol-4-yliminomethyl)phenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-(1,2,4-triazol-4-yliminomethyl)phenyl] 2-bromobenzoate
PubChem CID1219958
Molecular FormulaC16H11BrN4O2
Molecular Weight371.19 g/mol
Exact Mass370.01
IUPAC Name[2-(1,2,4-triazol-4-yliminomethyl)phenyl] 2-bromobenzoate
SMILESO=C(Oc1ccccc1C=Nn1cnnc1)c1ccccc1Br
InChIInChI=1S/C16H11BrN4O2/c17-14-7-3-2-6-13(14)16(22)23-15-8-4-1-5-12(15)9-20-21-10-18-19-11-21/h1-11H
InChIKeyKFHIPUAGAWUICQ-UHFFFAOYSA-N
XLogP3.14
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.19
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1,2,4-triazol-4-yliminomethyl)phenoxy]acetate
CID 4109780
(2-methanehydrazonoylphenyl) 2-hydroxybenzoate
CID 70187606
(E)-1-[2-(2-methylpropoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 124605391
1-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2226105
[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate
CID 3506208
(Z)-1-[2-[(4-methylphenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 112537955
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
CID 4522165
1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 3598940
(4-iodophenyl) 2-bromobenzoate
CID 7924344
(3,4-dichlorophenyl) 2-bromobenzoate
CID 532491
(4-hydroxynaphthalen-1-yl) 2-bromobenzoate
CID 44603623
(2-methanehydrazonoylphenyl) benzoate
CID 141428468

Frequently Asked Questions

What is the IUPAC name of [2-(1,2,4-triazol-4-yliminomethyl)phenyl] 2-bromobenzoate?
The IUPAC name of [2-(1,2,4-triazol-4-yliminomethyl)phenyl] 2-bromobenzoate (CID 1219958) is [2-(1,2,4-triazol-4-yliminomethyl)phenyl] 2-bromobenzoate.
What is the SMILES notation for [2-(1,2,4-triazol-4-yliminomethyl)phenyl] 2-bromobenzoate?
The canonical SMILES for [2-(1,2,4-triazol-4-yliminomethyl)phenyl] 2-bromobenzoate is O=C(Oc1ccccc1C=Nn1cnnc1)c1ccccc1Br.
What is the InChIKey of [2-(1,2,4-triazol-4-yliminomethyl)phenyl] 2-bromobenzoate?
The InChIKey is KFHIPUAGAWUICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4O2/c17-14-7-3-2-6-13(14)16(22)23-15-8-4-1-5-12(15)9-20-21-10-18-19-11-21/h1-11H.
What are the key properties of [2-(1,2,4-triazol-4-yliminomethyl)phenyl] 2-bromobenzoate?
[2-(1,2,4-triazol-4-yliminomethyl)phenyl] 2-bromobenzoate has a molecular weight of 371.19 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,2,4-triazol-4-yliminomethyl)phenyl] 2-bromobenzoate is sourced from PubChem (CID 1219958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).