ethyl 2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazole-5-carboxylate

C14H11F3N6O3 — CID 137420113

IUPACethyl 2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)n1
InChIInChI=1S/C14H11F3N6O3/c1-2-25-12(24)11-19-22-23(20-11)7-8-3-5-9(6-4-8)10-18-13(26-21-10)14(15,16)17/h3-6H,2,7H2,1H3
InChIKeyUNGWXKOTSNKQOA-UHFFFAOYSA-N
MW368.28 g/mol
LogP1.97
Rot. Bonds5

About ethyl 2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazole-5-carboxylate

ethyl 2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazole-5-carboxylate (PubChem CID 137420113) has the molecular formula C14H11F3N6O3 and a molecular weight of 368.28 g/mol. Its IUPAC name is ethyl 2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazole-5-carboxylate
PubChem CID137420113
Molecular FormulaC14H11F3N6O3
Molecular Weight368.28 g/mol
Exact Mass368.08
IUPAC Nameethyl 2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)n1
InChIInChI=1S/C14H11F3N6O3/c1-2-25-12(24)11-19-22-23(20-11)7-8-3-5-9(6-4-8)10-18-13(26-21-10)14(15,16)17/h3-6H,2,7H2,1H3
InChIKeyUNGWXKOTSNKQOA-UHFFFAOYSA-N
XLogP1.97
TPSA108.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazole-5-carboxylate with MolForge

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Related Compounds

ethyl 5-methyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]imidazole-4-carboxylate
CID 139532664
ethyl 5-propyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]imidazole-4-carboxylate
CID 139532677
4-[2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazol-5-yl]benzaldehyde
CID 139532785
propyl 1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]imidazole-4-carboxylate
CID 137407862
ethyl 2-oxo-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetate
CID 129285064
1-ethoxy-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 153399218
3,5-diethyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxamide
CID 175744262
[1-ethoxy-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethylidene]azanium chloride
CID 142514896
2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 71230879
3-[4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 166793542
3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione
CID 137412256
ethyl 1-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylate
CID 164540086

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazole-5-carboxylate?
The IUPAC name of ethyl 2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazole-5-carboxylate (CID 137420113) is ethyl 2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazole-5-carboxylate is CCOC(=O)c1nnn(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)n1.
What is the InChIKey of ethyl 2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazole-5-carboxylate?
The InChIKey is UNGWXKOTSNKQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N6O3/c1-2-25-12(24)11-19-22-23(20-11)7-8-3-5-9(6-4-8)10-18-13(26-21-10)14(15,16)17/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazole-5-carboxylate?
ethyl 2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazole-5-carboxylate has a molecular weight of 368.28 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazole-5-carboxylate is sourced from PubChem (CID 137420113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).