[5-(5-methylfuran-2-yl)tetrazol-1-yl] acetate

C8H8N4O3 — CID 19427349

IUPAC[5-(5-methylfuran-2-yl)tetrazol-1-yl] acetate
SMILESCC(=O)On1nnnc1-c1ccc(C)o1
InChIInChI=1S/C8H8N4O3/c1-5-3-4-7(14-5)8-9-10-11-12(8)15-6(2)13/h3-4H,1-2H3
InChIKeyZADGSDKQITVHDB-UHFFFAOYSA-N
MW208.18 g/mol
LogP0.22
Rot. Bonds2

About [5-(5-methylfuran-2-yl)tetrazol-1-yl] acetate

[5-(5-methylfuran-2-yl)tetrazol-1-yl] acetate (PubChem CID 19427349) has the molecular formula C8H8N4O3 and a molecular weight of 208.18 g/mol. Its IUPAC name is [5-(5-methylfuran-2-yl)tetrazol-1-yl] acetate.

Molecular Properties

Compound Name[5-(5-methylfuran-2-yl)tetrazol-1-yl] acetate
PubChem CID19427349
Molecular FormulaC8H8N4O3
Molecular Weight208.18 g/mol
Exact Mass208.06
IUPAC Name[5-(5-methylfuran-2-yl)tetrazol-1-yl] acetate
SMILESCC(=O)On1nnnc1-c1ccc(C)o1
InChIInChI=1S/C8H8N4O3/c1-5-3-4-7(14-5)8-9-10-11-12(8)15-6(2)13/h3-4H,1-2H3
InChIKeyZADGSDKQITVHDB-UHFFFAOYSA-N
XLogP0.22
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(5-methylfuran-2-yl)tetrazol-1-yl] acetate?
The IUPAC name of [5-(5-methylfuran-2-yl)tetrazol-1-yl] acetate (CID 19427349) is [5-(5-methylfuran-2-yl)tetrazol-1-yl] acetate.
What is the SMILES notation for [5-(5-methylfuran-2-yl)tetrazol-1-yl] acetate?
The canonical SMILES for [5-(5-methylfuran-2-yl)tetrazol-1-yl] acetate is CC(=O)On1nnnc1-c1ccc(C)o1.
What is the InChIKey of [5-(5-methylfuran-2-yl)tetrazol-1-yl] acetate?
The InChIKey is ZADGSDKQITVHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O3/c1-5-3-4-7(14-5)8-9-10-11-12(8)15-6(2)13/h3-4H,1-2H3.
What are the key properties of [5-(5-methylfuran-2-yl)tetrazol-1-yl] acetate?
[5-(5-methylfuran-2-yl)tetrazol-1-yl] acetate has a molecular weight of 208.18 g/mol, XLogP of 0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-methylfuran-2-yl)tetrazol-1-yl] acetate is sourced from PubChem (CID 19427349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).