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

C10H10F3N5O3 — CID 103104674

IUPACethyl 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2nnc(C)o2)c1C(F)(F)F
InChIInChI=1S/C10H10F3N5O3/c1-3-20-9(19)7-8(10(11,12)13)18(17-16-7)4-6-15-14-5(2)21-6/h3-4H2,1-2H3
InChIKeyQOLUWXSGUSAOBQ-UHFFFAOYSA-N
MW305.22 g/mol
LogP1.21
Rot. Bonds4

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

ethyl 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate (PubChem CID 103104674) has the molecular formula C10H10F3N5O3 and a molecular weight of 305.22 g/mol. Its IUPAC name is ethyl 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate
PubChem CID103104674
Molecular FormulaC10H10F3N5O3
Molecular Weight305.22 g/mol
Exact Mass305.07
IUPAC Nameethyl 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2nnc(C)o2)c1C(F)(F)F
InChIInChI=1S/C10H10F3N5O3/c1-3-20-9(19)7-8(10(11,12)13)18(17-16-7)4-6-15-14-5(2)21-6/h3-4H2,1-2H3
InChIKeyQOLUWXSGUSAOBQ-UHFFFAOYSA-N
XLogP1.21
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl 3-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate
CID 59680701
Ethyl 3-(2-methoxyethyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 67022996
Ethyl 3-ethyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 67023016
Ethyl 3-(difluoromethyl)-5-methyltriazole-4-carboxylate
CID 67023018
Ethyl 1-ethyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 71697242
Ethyl 2-methyl-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 3-methyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 87240193
Ethyl 1-(2-ethoxy-2-oxo-ethyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 91926415
Ethyl 5-(difluoromethyl)-1-ethyltriazole-4-carboxylate
CID 102644905
Ethyl 3-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 165140559
Ethyl 1-(2-methoxyethyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 71697105
1-[(5-Ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642887
1-[(5-Tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644518

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate (CID 103104674) is ethyl 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2nnc(C)o2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate?
The InChIKey is QOLUWXSGUSAOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5O3/c1-3-20-9(19)7-8(10(11,12)13)18(17-16-7)4-6-15-14-5(2)21-6/h3-4H2,1-2H3.
What are the key properties of ethyl 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate?
ethyl 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate has a molecular weight of 305.22 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate is sourced from PubChem (CID 103104674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).