2H-triazol-4-yl formate

C3H3N3O2 — CID 23021453

IUPAC2H-triazol-4-yl formate
SMILESO=COc1cn[nH]n1
InChIInChI=1S/C3H3N3O2/c7-2-8-3-1-4-6-5-3/h1-2H,(H,4,5,6)
InChIKeyLYWVLFXQMGWBOC-UHFFFAOYSA-N
MW113.08 g/mol
LogP-0.66
Rot. Bonds2

About 2H-triazol-4-yl formate

2H-triazol-4-yl formate (PubChem CID 23021453) has the molecular formula C3H3N3O2 and a molecular weight of 113.08 g/mol. Its IUPAC name is 2H-triazol-4-yl formate.

Molecular Properties

Compound Name2H-triazol-4-yl formate
PubChem CID23021453
Molecular FormulaC3H3N3O2
Molecular Weight113.08 g/mol
Exact Mass113.02
IUPAC Name2H-triazol-4-yl formate
SMILESO=COc1cn[nH]n1
InChIInChI=1S/C3H3N3O2/c7-2-8-3-1-4-6-5-3/h1-2H,(H,4,5,6)
InChIKeyLYWVLFXQMGWBOC-UHFFFAOYSA-N
XLogP-0.66
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.08
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-triazol-4-yl formate?
The IUPAC name of 2H-triazol-4-yl formate (CID 23021453) is 2H-triazol-4-yl formate.
What is the SMILES notation for 2H-triazol-4-yl formate?
The canonical SMILES for 2H-triazol-4-yl formate is O=COc1cn[nH]n1.
What is the InChIKey of 2H-triazol-4-yl formate?
The InChIKey is LYWVLFXQMGWBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N3O2/c7-2-8-3-1-4-6-5-3/h1-2H,(H,4,5,6).
What are the key properties of 2H-triazol-4-yl formate?
2H-triazol-4-yl formate has a molecular weight of 113.08 g/mol, XLogP of -0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-triazol-4-yl formate is sourced from PubChem (CID 23021453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).