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

C13H19N5O3 — CID 103105189

IUPACethyl 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2noc(CC)n2)c1C(C)C
InChIInChI=1S/C13H19N5O3/c1-5-10-14-9(16-21-10)7-18-12(8(3)4)11(15-17-18)13(19)20-6-2/h8H,5-7H2,1-4H3
InChIKeyXFBALWDDIVGCMR-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.57
Rot. Bonds6

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

ethyl 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylate (PubChem CID 103105189) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is ethyl 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
PubChem CID103105189
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC Nameethyl 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2noc(CC)n2)c1C(C)C
InChIInChI=1S/C13H19N5O3/c1-5-10-14-9(16-21-10)7-18-12(8(3)4)11(15-17-18)13(19)20-6-2/h8H,5-7H2,1-4H3
InChIKeyXFBALWDDIVGCMR-UHFFFAOYSA-N
XLogP1.57
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylate?
The IUPAC name of ethyl 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylate (CID 103105189) is ethyl 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylate is CCOC(=O)c1nnn(Cc2noc(CC)n2)c1C(C)C.
What is the InChIKey of ethyl 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylate?
The InChIKey is XFBALWDDIVGCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3/c1-5-10-14-9(16-21-10)7-18-12(8(3)4)11(15-17-18)13(19)20-6-2/h8H,5-7H2,1-4H3.
What are the key properties of ethyl 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylate?
ethyl 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylate has a molecular weight of 293.33 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 103105189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).