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

C15H15F3N4O3S — CID 2533264

IUPACethyl 2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nnc(C(F)(F)F)n1C
InChIInChI=1S/C15H15F3N4O3S/c1-3-25-12(24)9-6-4-5-7-10(9)19-11(23)8-26-14-21-20-13(22(14)2)15(16,17)18/h4-7H,3,8H2,1-2H3,(H,19,23)
InChIKeyLMSVXPCIQNEJIR-UHFFFAOYSA-N
MW388.37 g/mol
LogP2.74
Rot. Bonds6

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

ethyl 2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 2533264) has the molecular formula C15H15F3N4O3S and a molecular weight of 388.37 g/mol. Its IUPAC name is ethyl 2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID2533264
Molecular FormulaC15H15F3N4O3S
Molecular Weight388.37 g/mol
Exact Mass388.08
IUPAC Nameethyl 2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nnc(C(F)(F)F)n1C
InChIInChI=1S/C15H15F3N4O3S/c1-3-25-12(24)9-6-4-5-7-10(9)19-11(23)8-26-14-21-20-13(22(14)2)15(16,17)18/h4-7H,3,8H2,1-2H3,(H,19,23)
InChIKeyLMSVXPCIQNEJIR-UHFFFAOYSA-N
XLogP2.74
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 2533264) is ethyl 2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1nnc(C(F)(F)F)n1C.
What is the InChIKey of ethyl 2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is LMSVXPCIQNEJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O3S/c1-3-25-12(24)9-6-4-5-7-10(9)19-11(23)8-26-14-21-20-13(22(14)2)15(16,17)18/h4-7H,3,8H2,1-2H3,(H,19,23).
What are the key properties of ethyl 2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 388.37 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2533264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).