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

C10H14N6O3 — CID 79317468

IUPACethyl 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1Cc1noc(C(C)C)n1
InChIInChI=1S/C10H14N6O3/c1-4-18-10(17)8-12-14-15-16(8)5-7-11-9(6(2)3)19-13-7/h6H,4-5H2,1-3H3
InChIKeyPKGOGFKYOZUIPJ-UHFFFAOYSA-N
MW266.26 g/mol
LogP0.40
Rot. Bonds5

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

ethyl 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]tetrazole-5-carboxylate (PubChem CID 79317468) has the molecular formula C10H14N6O3 and a molecular weight of 266.26 g/mol. Its IUPAC name is ethyl 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]tetrazole-5-carboxylate
PubChem CID79317468
Molecular FormulaC10H14N6O3
Molecular Weight266.26 g/mol
Exact Mass266.11
IUPAC Nameethyl 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1Cc1noc(C(C)C)n1
InChIInChI=1S/C10H14N6O3/c1-4-18-10(17)8-12-14-15-16(8)5-7-11-9(6(2)3)19-13-7/h6H,4-5H2,1-3H3
InChIKeyPKGOGFKYOZUIPJ-UHFFFAOYSA-N
XLogP0.40
TPSA108.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]tetrazole-5-carboxylate (CID 79317468) is ethyl 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]tetrazole-5-carboxylate is CCOC(=O)c1nnnn1Cc1noc(C(C)C)n1.
What is the InChIKey of ethyl 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]tetrazole-5-carboxylate?
The InChIKey is PKGOGFKYOZUIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O3/c1-4-18-10(17)8-12-14-15-16(8)5-7-11-9(6(2)3)19-13-7/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]tetrazole-5-carboxylate?
ethyl 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]tetrazole-5-carboxylate has a molecular weight of 266.26 g/mol, XLogP of 0.40, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]tetrazole-5-carboxylate is sourced from PubChem (CID 79317468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).