ethyl 3-(3-bromo-5-chlorophenyl)-1H-1,2,4-triazole-5-carboxylate

C11H9BrClN3O2 — CID 107940940

IUPACethyl 3-(3-bromo-5-chlorophenyl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(Cl)cc(Br)c2)n[nH]1
InChIInChI=1S/C11H9BrClN3O2/c1-2-18-11(17)10-14-9(15-16-10)6-3-7(12)5-8(13)4-6/h3-5H,2H2,1H3,(H,14,15,16)
InChIKeyFDTOZNSMNMDYNW-UHFFFAOYSA-N
MW330.57 g/mol
LogP3.06
Rot. Bonds3

About ethyl 3-(3-bromo-5-chlorophenyl)-1H-1,2,4-triazole-5-carboxylate

ethyl 3-(3-bromo-5-chlorophenyl)-1H-1,2,4-triazole-5-carboxylate (PubChem CID 107940940) has the molecular formula C11H9BrClN3O2 and a molecular weight of 330.57 g/mol. Its IUPAC name is ethyl 3-(3-bromo-5-chlorophenyl)-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-bromo-5-chlorophenyl)-1H-1,2,4-triazole-5-carboxylate
PubChem CID107940940
Molecular FormulaC11H9BrClN3O2
Molecular Weight330.57 g/mol
Exact Mass328.96
IUPAC Nameethyl 3-(3-bromo-5-chlorophenyl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(Cl)cc(Br)c2)n[nH]1
InChIInChI=1S/C11H9BrClN3O2/c1-2-18-11(17)10-14-9(15-16-10)6-3-7(12)5-8(13)4-6/h3-5H,2H2,1H3,(H,14,15,16)
InChIKeyFDTOZNSMNMDYNW-UHFFFAOYSA-N
XLogP3.06
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.57
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 82832838
ethyl 3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 82880077
ethyl 3-[4-(methylamino)phenyl]-1H-1,2,4-triazole-5-carboxylate
CID 104699013
ethyl 3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381643
ethyl 3-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381416
ethyl 3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 115370123
ethyl 3-pyridin-3-yl-1H-1,2,4-triazole-5-carboxylate
CID 63381274
ethyl 3-(5-amino-2,4-difluorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 66289247
ethyl 3-(1-methylimidazol-4-yl)-1H-1,2,4-triazole-5-carboxylate
CID 107974726
ethyl 3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381918
ethyl 3-(2-amino-5-methylphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 66288201
ethyl 2-(3,5-dichlorophenyl)-4-ethylpyrimidine-5-carboxylate
CID 107918029

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromo-5-chlorophenyl)-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 3-(3-bromo-5-chlorophenyl)-1H-1,2,4-triazole-5-carboxylate (CID 107940940) is ethyl 3-(3-bromo-5-chlorophenyl)-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(3-bromo-5-chlorophenyl)-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 3-(3-bromo-5-chlorophenyl)-1H-1,2,4-triazole-5-carboxylate is CCOC(=O)c1nc(-c2cc(Cl)cc(Br)c2)n[nH]1.
What is the InChIKey of ethyl 3-(3-bromo-5-chlorophenyl)-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is FDTOZNSMNMDYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClN3O2/c1-2-18-11(17)10-14-9(15-16-10)6-3-7(12)5-8(13)4-6/h3-5H,2H2,1H3,(H,14,15,16).
What are the key properties of ethyl 3-(3-bromo-5-chlorophenyl)-1H-1,2,4-triazole-5-carboxylate?
ethyl 3-(3-bromo-5-chlorophenyl)-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 330.57 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromo-5-chlorophenyl)-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 107940940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).