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

C11H13F2N5O3 — CID 102645002

IUPACethyl 5-(difluoromethyl)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2nnc(CC)o2)c1C(F)F
InChIInChI=1S/C11H13F2N5O3/c1-3-6-14-15-7(21-6)5-18-9(10(12)13)8(16-17-18)11(19)20-4-2/h10H,3-5H2,1-2H3
InChIKeyYNPOKLKNNKOXPE-UHFFFAOYSA-N
MW301.25 g/mol
LogP1.39
Rot. Bonds6

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

ethyl 5-(difluoromethyl)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylate (PubChem CID 102645002) has the molecular formula C11H13F2N5O3 and a molecular weight of 301.25 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylate
PubChem CID102645002
Molecular FormulaC11H13F2N5O3
Molecular Weight301.25 g/mol
Exact Mass301.10
IUPAC Nameethyl 5-(difluoromethyl)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2nnc(CC)o2)c1C(F)F
InChIInChI=1S/C11H13F2N5O3/c1-3-6-14-15-7(21-6)5-18-9(10(12)13)8(16-17-18)11(19)20-4-2/h10H,3-5H2,1-2H3
InChIKeyYNPOKLKNNKOXPE-UHFFFAOYSA-N
XLogP1.39
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylate (CID 102645002) is ethyl 5-(difluoromethyl)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2nnc(CC)o2)c1C(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylate?
The InChIKey is YNPOKLKNNKOXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N5O3/c1-3-6-14-15-7(21-6)5-18-9(10(12)13)8(16-17-18)11(19)20-4-2/h10H,3-5H2,1-2H3.
What are the key properties of ethyl 5-(difluoromethyl)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylate?
ethyl 5-(difluoromethyl)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylate has a molecular weight of 301.25 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 102645002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).