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

C12H12BrN3O3 — CID 115370123

IUPACethyl 3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(Br)cc2OC)n[nH]1
InChIInChI=1S/C12H12BrN3O3/c1-3-19-12(17)11-14-10(15-16-11)8-5-4-7(13)6-9(8)18-2/h4-6H,3H2,1-2H3,(H,14,15,16)
InChIKeyMTSLQZOFCZXQSA-UHFFFAOYSA-N
MW326.15 g/mol
LogP2.42
Rot. Bonds4

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

ethyl 3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate (PubChem CID 115370123) has the molecular formula C12H12BrN3O3 and a molecular weight of 326.15 g/mol. Its IUPAC name is ethyl 3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate
PubChem CID115370123
Molecular FormulaC12H12BrN3O3
Molecular Weight326.15 g/mol
Exact Mass325.01
IUPAC Nameethyl 3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(Br)cc2OC)n[nH]1
InChIInChI=1S/C12H12BrN3O3/c1-3-19-12(17)11-14-10(15-16-11)8-5-4-7(13)6-9(8)18-2/h4-6H,3H2,1-2H3,(H,14,15,16)
InChIKeyMTSLQZOFCZXQSA-UHFFFAOYSA-N
XLogP2.42
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(2-methoxy-5-methylphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381782
ethyl 3-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381738
ethyl 3-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381416
ethyl 3-(5-amino-2,4-difluorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 66289247
ethyl 3-(2-amino-5-methylphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 66288201
ethyl 3-[2-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-carboxylate
CID 63381732
ethyl 5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619253
ethyl 5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 115369999
ethyl 3-(2-amino-5-iodophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 66287784
ethyl 3-(3-bromo-5-chlorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 107940940
ethyl 3-(2-amino-5-ethylthiophen-3-yl)-1H-1,2,4-triazole-5-carboxylate
CID 66289865
ethyl 3-(3-methyl-2-pyridinyl)-1H-1,2,4-triazole-5-carboxylate
CID 55184918

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate (CID 115370123) is ethyl 3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate is CCOC(=O)c1nc(-c2ccc(Br)cc2OC)n[nH]1.
What is the InChIKey of ethyl 3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is MTSLQZOFCZXQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3/c1-3-19-12(17)11-14-10(15-16-11)8-5-4-7(13)6-9(8)18-2/h4-6H,3H2,1-2H3,(H,14,15,16).
What are the key properties of ethyl 3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate?
ethyl 3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 326.15 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 115370123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).