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

C7H6N4O3 — CID 19427355

IUPAC[5-(furan-2-yl)tetrazol-1-yl] acetate
SMILESCC(=O)On1nnnc1-c1ccco1
InChIInChI=1S/C7H6N4O3/c1-5(12)14-11-7(8-9-10-11)6-3-2-4-13-6/h2-4H,1H3
InChIKeyINNLOOKOHRPATE-UHFFFAOYSA-N
MW194.15 g/mol
LogP-0.09
Rot. Bonds2

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

[5-(furan-2-yl)tetrazol-1-yl] acetate (PubChem CID 19427355) has the molecular formula C7H6N4O3 and a molecular weight of 194.15 g/mol. Its IUPAC name is [5-(furan-2-yl)tetrazol-1-yl] acetate.

Molecular Properties

Compound Name[5-(furan-2-yl)tetrazol-1-yl] acetate
PubChem CID19427355
Molecular FormulaC7H6N4O3
Molecular Weight194.15 g/mol
Exact Mass194.04
IUPAC Name[5-(furan-2-yl)tetrazol-1-yl] acetate
SMILESCC(=O)On1nnnc1-c1ccco1
InChIInChI=1S/C7H6N4O3/c1-5(12)14-11-7(8-9-10-11)6-3-2-4-13-6/h2-4H,1H3
InChIKeyINNLOOKOHRPATE-UHFFFAOYSA-N
XLogP-0.09
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.15
LogP ≤ 5-0.09
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-(furan-2-yl)tetrazol-1-yl] acetate?
The IUPAC name of [5-(furan-2-yl)tetrazol-1-yl] acetate (CID 19427355) is [5-(furan-2-yl)tetrazol-1-yl] acetate.
What is the SMILES notation for [5-(furan-2-yl)tetrazol-1-yl] acetate?
The canonical SMILES for [5-(furan-2-yl)tetrazol-1-yl] acetate is CC(=O)On1nnnc1-c1ccco1.
What is the InChIKey of [5-(furan-2-yl)tetrazol-1-yl] acetate?
The InChIKey is INNLOOKOHRPATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O3/c1-5(12)14-11-7(8-9-10-11)6-3-2-4-13-6/h2-4H,1H3.
What are the key properties of [5-(furan-2-yl)tetrazol-1-yl] acetate?
[5-(furan-2-yl)tetrazol-1-yl] acetate has a molecular weight of 194.15 g/mol, XLogP of -0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(furan-2-yl)tetrazol-1-yl] acetate is sourced from PubChem (CID 19427355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).