ethyl 2-[4-[2-[3-(trifluoromethyl)anilino]phenyl]triazol-1-yl]acetate

C19H17F3N4O2 — CID 135372092

IUPACethyl 2-[4-[2-[3-(trifluoromethyl)anilino]phenyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2ccccc2Nc2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C19H17F3N4O2/c1-2-28-18(27)12-26-11-17(24-25-26)15-8-3-4-9-16(15)23-14-7-5-6-13(10-14)19(20,21)22/h3-11,23H,2,12H2,1H3
InChIKeyCVKTWGMFLUVMKK-UHFFFAOYSA-N
MW390.37 g/mol
LogP4.27
Rot. Bonds6

About ethyl 2-[4-[2-[3-(trifluoromethyl)anilino]phenyl]triazol-1-yl]acetate

ethyl 2-[4-[2-[3-(trifluoromethyl)anilino]phenyl]triazol-1-yl]acetate (PubChem CID 135372092) has the molecular formula C19H17F3N4O2 and a molecular weight of 390.37 g/mol. Its IUPAC name is ethyl 2-[4-[2-[3-(trifluoromethyl)anilino]phenyl]triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[3-(trifluoromethyl)anilino]phenyl]triazol-1-yl]acetate
PubChem CID135372092
Molecular FormulaC19H17F3N4O2
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC Nameethyl 2-[4-[2-[3-(trifluoromethyl)anilino]phenyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2ccccc2Nc2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C19H17F3N4O2/c1-2-28-18(27)12-26-11-17(24-25-26)15-8-3-4-9-16(15)23-14-7-5-6-13(10-14)19(20,21)22/h3-11,23H,2,12H2,1H3
InChIKeyCVKTWGMFLUVMKK-UHFFFAOYSA-N
XLogP4.27
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-(4-phenyltriazol-1-yl)acetate
CID 1228917
Ethyl 2-[3-methyl-4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate
CID 135371771
Ethyl 2-[5-methyl-4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate
CID 135372204
Ethyl 2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate
CID 135372388
Ethyl 2-[4-[2-[3-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate
CID 135372846
Ethyl 2-[5-methyl-4-[2-[3-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate
CID 135373196
Ethyl 2-[4-[[3-[1-(2-acetyloxyethyl)triazol-4-yl]phenyl]carbamoyl]triazol-1-yl]acetate
CID 71716746
Ethyl 2-[4-[3-[(1-benzyltriazole-4-carbonyl)amino]phenyl]triazol-1-yl]acetate
CID 71717341
Ethyl 2-[4-[3-[[1-(2-ethoxy-2-oxoethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate
CID 71717342
2-[4-[3-[(1-Benzyltriazole-4-carbonyl)amino]phenyl]triazol-1-yl]ethyl acetate
CID 71718563
Ethyl 2-[4-[[3-(1-benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]acetate
CID 71719162
Ethyl 2-[4-[3-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate
CID 71719767

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[3-(trifluoromethyl)anilino]phenyl]triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[2-[3-(trifluoromethyl)anilino]phenyl]triazol-1-yl]acetate (CID 135372092) is ethyl 2-[4-[2-[3-(trifluoromethyl)anilino]phenyl]triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-[3-(trifluoromethyl)anilino]phenyl]triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[2-[3-(trifluoromethyl)anilino]phenyl]triazol-1-yl]acetate is CCOC(=O)Cn1cc(-c2ccccc2Nc2cccc(C(F)(F)F)c2)nn1.
What is the InChIKey of ethyl 2-[4-[2-[3-(trifluoromethyl)anilino]phenyl]triazol-1-yl]acetate?
The InChIKey is CVKTWGMFLUVMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2/c1-2-28-18(27)12-26-11-17(24-25-26)15-8-3-4-9-16(15)23-14-7-5-6-13(10-14)19(20,21)22/h3-11,23H,2,12H2,1H3.
What are the key properties of ethyl 2-[4-[2-[3-(trifluoromethyl)anilino]phenyl]triazol-1-yl]acetate?
ethyl 2-[4-[2-[3-(trifluoromethyl)anilino]phenyl]triazol-1-yl]acetate has a molecular weight of 390.37 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[3-(trifluoromethyl)anilino]phenyl]triazol-1-yl]acetate is sourced from PubChem (CID 135372092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).