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

C11H16N6O3 — CID 79317539

IUPACethyl 1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1Cc1noc(CC(C)C)n1
InChIInChI=1S/C11H16N6O3/c1-4-19-11(18)10-13-15-16-17(10)6-8-12-9(20-14-8)5-7(2)3/h7H,4-6H2,1-3H3
InChIKeyWBAHQBVLMVMKFB-UHFFFAOYSA-N
MW280.29 g/mol
LogP0.48
Rot. Bonds6

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

ethyl 1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]tetrazole-5-carboxylate (PubChem CID 79317539) has the molecular formula C11H16N6O3 and a molecular weight of 280.29 g/mol. Its IUPAC name is ethyl 1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]tetrazole-5-carboxylate
PubChem CID79317539
Molecular FormulaC11H16N6O3
Molecular Weight280.29 g/mol
Exact Mass280.13
IUPAC Nameethyl 1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1Cc1noc(CC(C)C)n1
InChIInChI=1S/C11H16N6O3/c1-4-19-11(18)10-13-15-16-17(10)6-8-12-9(20-14-8)5-7(2)3/h7H,4-6H2,1-3H3
InChIKeyWBAHQBVLMVMKFB-UHFFFAOYSA-N
XLogP0.48
TPSA108.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]tetrazole-5-carboxylate (CID 79317539) is ethyl 1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]tetrazole-5-carboxylate is CCOC(=O)c1nnnn1Cc1noc(CC(C)C)n1.
What is the InChIKey of ethyl 1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]tetrazole-5-carboxylate?
The InChIKey is WBAHQBVLMVMKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O3/c1-4-19-11(18)10-13-15-16-17(10)6-8-12-9(20-14-8)5-7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]tetrazole-5-carboxylate?
ethyl 1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]tetrazole-5-carboxylate has a molecular weight of 280.29 g/mol, XLogP of 0.48, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]tetrazole-5-carboxylate is sourced from PubChem (CID 79317539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).