ethyl 1-(2-bromophenyl)-5-(trifluoromethyl)triazole-4-carboxylate

C12H9BrF3N3O2 — CID 118984643

IUPACethyl 1-(2-bromophenyl)-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccccc2Br)c1C(F)(F)F
InChIInChI=1S/C12H9BrF3N3O2/c1-2-21-11(20)9-10(12(14,15)16)19(18-17-9)8-6-4-3-5-7(8)13/h3-6H,2H2,1H3
InChIKeyGNFRLRXVFQMJGV-UHFFFAOYSA-N
MW364.12 g/mol
LogP3.23
Rot. Bonds3

About ethyl 1-(2-bromophenyl)-5-(trifluoromethyl)triazole-4-carboxylate

ethyl 1-(2-bromophenyl)-5-(trifluoromethyl)triazole-4-carboxylate (PubChem CID 118984643) has the molecular formula C12H9BrF3N3O2 and a molecular weight of 364.12 g/mol. Its IUPAC name is ethyl 1-(2-bromophenyl)-5-(trifluoromethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-bromophenyl)-5-(trifluoromethyl)triazole-4-carboxylate
PubChem CID118984643
Molecular FormulaC12H9BrF3N3O2
Molecular Weight364.12 g/mol
Exact Mass362.98
IUPAC Nameethyl 1-(2-bromophenyl)-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccccc2Br)c1C(F)(F)F
InChIInChI=1S/C12H9BrF3N3O2/c1-2-21-11(20)9-10(12(14,15)16)19(18-17-9)8-6-4-3-5-7(8)13/h3-6H,2H2,1H3
InChIKeyGNFRLRXVFQMJGV-UHFFFAOYSA-N
XLogP3.23
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.12
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 82201368
ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate
CID 71255453
ethyl 5-amino-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate
CID 71255710
N-(2-amino-2-methylpropyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide
CID 119629360
ethyl 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 103104654
ethyl 1-naphthalen-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610378
ethyl 5-methyl-1-[2-(4-methylphenyl)selanylphenyl]triazole-4-carboxylate
CID 102311931
N-(3-aminopropyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride
CID 119407882
ethyl 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285518
1-(2-bromophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 11142236
ethyl 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate
CID 43836315
ethyl 5-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate
CID 103106331

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-bromophenyl)-5-(trifluoromethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-bromophenyl)-5-(trifluoromethyl)triazole-4-carboxylate (CID 118984643) is ethyl 1-(2-bromophenyl)-5-(trifluoromethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-bromophenyl)-5-(trifluoromethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-bromophenyl)-5-(trifluoromethyl)triazole-4-carboxylate is CCOC(=O)c1nnn(-c2ccccc2Br)c1C(F)(F)F.
What is the InChIKey of ethyl 1-(2-bromophenyl)-5-(trifluoromethyl)triazole-4-carboxylate?
The InChIKey is GNFRLRXVFQMJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3N3O2/c1-2-21-11(20)9-10(12(14,15)16)19(18-17-9)8-6-4-3-5-7(8)13/h3-6H,2H2,1H3.
What are the key properties of ethyl 1-(2-bromophenyl)-5-(trifluoromethyl)triazole-4-carboxylate?
ethyl 1-(2-bromophenyl)-5-(trifluoromethyl)triazole-4-carboxylate has a molecular weight of 364.12 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-bromophenyl)-5-(trifluoromethyl)triazole-4-carboxylate is sourced from PubChem (CID 118984643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).