2H-tetrazol-5-yl formate

C2H2N4O2 — CID 19939000

IUPAC2H-tetrazol-5-yl formate
SMILESO=COc1nn[nH]n1
InChIInChI=1S/C2H2N4O2/c7-1-8-2-3-5-6-4-2/h1H,(H,3,4,5,6)
InChIKeyUWPJJKHECZYQDJ-UHFFFAOYSA-N
MW114.06 g/mol
LogP-1.27
Rot. Bonds2

About 2H-tetrazol-5-yl formate

2H-tetrazol-5-yl formate (PubChem CID 19939000) has the molecular formula C2H2N4O2 and a molecular weight of 114.06 g/mol. Its IUPAC name is 2H-tetrazol-5-yl formate.

Molecular Properties

Compound Name2H-tetrazol-5-yl formate
PubChem CID19939000
Molecular FormulaC2H2N4O2
Molecular Weight114.06 g/mol
Exact Mass114.02
IUPAC Name2H-tetrazol-5-yl formate
SMILESO=COc1nn[nH]n1
InChIInChI=1S/C2H2N4O2/c7-1-8-2-3-5-6-4-2/h1H,(H,3,4,5,6)
InChIKeyUWPJJKHECZYQDJ-UHFFFAOYSA-N
XLogP-1.27
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.06
LogP ≤ 5-1.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2H-tetrazol-5-yl formate?
The IUPAC name of 2H-tetrazol-5-yl formate (CID 19939000) is 2H-tetrazol-5-yl formate.
What is the SMILES notation for 2H-tetrazol-5-yl formate?
The canonical SMILES for 2H-tetrazol-5-yl formate is O=COc1nn[nH]n1.
What is the InChIKey of 2H-tetrazol-5-yl formate?
The InChIKey is UWPJJKHECZYQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2N4O2/c7-1-8-2-3-5-6-4-2/h1H,(H,3,4,5,6).
What are the key properties of 2H-tetrazol-5-yl formate?
2H-tetrazol-5-yl formate has a molecular weight of 114.06 g/mol, XLogP of -1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-tetrazol-5-yl formate is sourced from PubChem (CID 19939000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).