2-(2H-triazol-4-yl)ethyl formate

C5H7N3O2 — CID 174708429

IUPAC2-(2H-triazol-4-yl)ethyl formate
SMILESO=COCCc1cn[nH]n1
InChIInChI=1S/C5H7N3O2/c9-4-10-2-1-5-3-6-8-7-5/h3-4H,1-2H2,(H,6,7,8)
InChIKeyNTWCAMLUHZYRGN-UHFFFAOYSA-N
MW141.13 g/mol
LogP-0.48
Rot. Bonds4

About 2-(2H-triazol-4-yl)ethyl formate

2-(2H-triazol-4-yl)ethyl formate (PubChem CID 174708429) has the molecular formula C5H7N3O2 and a molecular weight of 141.13 g/mol. Its IUPAC name is 2-(2H-triazol-4-yl)ethyl formate.

Molecular Properties

Compound Name2-(2H-triazol-4-yl)ethyl formate
PubChem CID174708429
Molecular FormulaC5H7N3O2
Molecular Weight141.13 g/mol
Exact Mass141.05
IUPAC Name2-(2H-triazol-4-yl)ethyl formate
SMILESO=COCCc1cn[nH]n1
InChIInChI=1S/C5H7N3O2/c9-4-10-2-1-5-3-6-8-7-5/h3-4H,1-2H2,(H,6,7,8)
InChIKeyNTWCAMLUHZYRGN-UHFFFAOYSA-N
XLogP-0.48
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2H-triazol-4-yl)ethyl formate?
The IUPAC name of 2-(2H-triazol-4-yl)ethyl formate (CID 174708429) is 2-(2H-triazol-4-yl)ethyl formate.
What is the SMILES notation for 2-(2H-triazol-4-yl)ethyl formate?
The canonical SMILES for 2-(2H-triazol-4-yl)ethyl formate is O=COCCc1cn[nH]n1.
What is the InChIKey of 2-(2H-triazol-4-yl)ethyl formate?
The InChIKey is NTWCAMLUHZYRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O2/c9-4-10-2-1-5-3-6-8-7-5/h3-4H,1-2H2,(H,6,7,8).
What are the key properties of 2-(2H-triazol-4-yl)ethyl formate?
2-(2H-triazol-4-yl)ethyl formate has a molecular weight of 141.13 g/mol, XLogP of -0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-triazol-4-yl)ethyl formate is sourced from PubChem (CID 174708429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).