ethyl 4-bromo-3-(1,2,4-triazol-4-yl)benzoate

C11H10BrN3O2 — CID 56737246

IUPACethyl 4-bromo-3-(1,2,4-triazol-4-yl)benzoate
SMILESCCOC(=O)c1ccc(Br)c(-n2cnnc2)c1
InChIInChI=1S/C11H10BrN3O2/c1-2-17-11(16)8-3-4-9(12)10(5-8)15-6-13-14-7-15/h3-7H,2H2,1H3
InChIKeyPBJSSVKHOICTGZ-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.21
Rot. Bonds3

About ethyl 4-bromo-3-(1,2,4-triazol-4-yl)benzoate

ethyl 4-bromo-3-(1,2,4-triazol-4-yl)benzoate (PubChem CID 56737246) has the molecular formula C11H10BrN3O2 and a molecular weight of 296.12 g/mol. Its IUPAC name is ethyl 4-bromo-3-(1,2,4-triazol-4-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-bromo-3-(1,2,4-triazol-4-yl)benzoate
PubChem CID56737246
Molecular FormulaC11H10BrN3O2
Molecular Weight296.12 g/mol
Exact Mass295.00
IUPAC Nameethyl 4-bromo-3-(1,2,4-triazol-4-yl)benzoate
SMILESCCOC(=O)c1ccc(Br)c(-n2cnnc2)c1
InChIInChI=1S/C11H10BrN3O2/c1-2-17-11(16)8-3-4-9(12)10(5-8)15-6-13-14-7-15/h3-7H,2H2,1H3
InChIKeyPBJSSVKHOICTGZ-UHFFFAOYSA-N
XLogP2.21
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-bromo-3-(1,2,4-triazol-4-yl)benzoate 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

ethyl 4-methoxy-3-(1,2,4-triazol-4-yl)benzoate
CID 56737237
ethyl 4-methyl-3,5-bis(1,2,4-triazol-4-yl)benzoate
CID 56737296
4-bromo-3-(1,2,4-triazol-4-yl)benzamide
CID 56737242
ethyl 4-bromo-3-hydrazinylbenzoate
CID 131028367
ethyl 4-bromo-3-(1-bromoethyl)benzoate
CID 174587875
ethyl 4-acetyl-3-bromobenzoate
CID 70257309
ethyl 2,4-dichloro-5-(1,2,4-triazol-4-yl)benzoate
CID 56737256
ethyl 3-bromo-4-(2-oxopropyl)benzoate
CID 134632847
ethyl 3-bromo-4-(methoxymethyl)benzoate
CID 81430155
ethyl 3-bromo-4-(2-ethyl-5-methylpyrrol-1-yl)benzoate
CID 135076188
ethyl 4-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate
CID 82795590
ethyl 3-bromo-4-(3-chloropropyl)benzoate
CID 134632858

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-3-(1,2,4-triazol-4-yl)benzoate?
The IUPAC name of ethyl 4-bromo-3-(1,2,4-triazol-4-yl)benzoate (CID 56737246) is ethyl 4-bromo-3-(1,2,4-triazol-4-yl)benzoate.
What is the SMILES notation for ethyl 4-bromo-3-(1,2,4-triazol-4-yl)benzoate?
The canonical SMILES for ethyl 4-bromo-3-(1,2,4-triazol-4-yl)benzoate is CCOC(=O)c1ccc(Br)c(-n2cnnc2)c1.
What is the InChIKey of ethyl 4-bromo-3-(1,2,4-triazol-4-yl)benzoate?
The InChIKey is PBJSSVKHOICTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2/c1-2-17-11(16)8-3-4-9(12)10(5-8)15-6-13-14-7-15/h3-7H,2H2,1H3.
What are the key properties of ethyl 4-bromo-3-(1,2,4-triazol-4-yl)benzoate?
ethyl 4-bromo-3-(1,2,4-triazol-4-yl)benzoate has a molecular weight of 296.12 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-3-(1,2,4-triazol-4-yl)benzoate is sourced from PubChem (CID 56737246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).