ethyl 4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzoate

C13H12F3N3O2 — CID 162378409

IUPACethyl 4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nc(C(F)(F)F)nn2C)cc1
InChIInChI=1S/C13H12F3N3O2/c1-3-21-11(20)9-6-4-8(5-7-9)10-17-12(13(14,15)16)18-19(10)2/h4-7H,3H2,1-2H3
InChIKeyAFWQMXUGKCXUJQ-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.68
Rot. Bonds3

About ethyl 4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzoate

ethyl 4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzoate (PubChem CID 162378409) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is ethyl 4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzoate
PubChem CID162378409
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Nameethyl 4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nc(C(F)(F)F)nn2C)cc1
InChIInChI=1S/C13H12F3N3O2/c1-3-21-11(20)9-6-4-8(5-7-9)10-17-12(13(14,15)16)18-19(10)2/h4-7H,3H2,1-2H3
InChIKeyAFWQMXUGKCXUJQ-UHFFFAOYSA-N
XLogP2.68
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methanamine
CID 129139605
[4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methylcarbamic acid
CID 129139581
ethyl 4-(4-trimethylsilylphenyl)benzoate
CID 162408252
ethyl 4-[5-(4-ethoxycarbonylphenyl)-1-methylpyrrol-2-yl]benzoate
CID 102204589
ethyl 4-(3-methylimidazo[4,5-b]pyridin-2-yl)benzoate
CID 170985522
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-[5-(trifluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 58841914
ethyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate
CID 24615574
6-ethoxycarbonylazulene-2-carboxylic acid
CID 90906304
ethyl 5-iodo-1-methyl-2-[4-(trifluoromethyl)phenyl]imidazole-4-carboxylate
CID 135222439
ethyl 4-[5,6,7-tris(4-ethoxycarbonylphenyl)-1-methylindazol-4-yl]benzoate
CID 132967580

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzoate?
The IUPAC name of ethyl 4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzoate (CID 162378409) is ethyl 4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzoate?
The canonical SMILES for ethyl 4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzoate is CCOC(=O)c1ccc(-c2nc(C(F)(F)F)nn2C)cc1.
What is the InChIKey of ethyl 4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzoate?
The InChIKey is AFWQMXUGKCXUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-3-21-11(20)9-6-4-8(5-7-9)10-17-12(13(14,15)16)18-19(10)2/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzoate?
ethyl 4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzoate has a molecular weight of 299.25 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzoate is sourced from PubChem (CID 162378409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).