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

C6H9N3O2 — CID 174708411

IUPAC2-(2H-triazol-4-yl)propyl formate
SMILESCC(COC=O)c1cn[nH]n1
InChIInChI=1S/C6H9N3O2/c1-5(3-11-4-10)6-2-7-9-8-6/h2,4-5H,3H2,1H3,(H,7,8,9)
InChIKeyANLUPVDFNWKTPJ-UHFFFAOYSA-N
MW155.16 g/mol
LogP0.08
Rot. Bonds4

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

2-(2H-triazol-4-yl)propyl formate (PubChem CID 174708411) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 2-(2H-triazol-4-yl)propyl formate.

Molecular Properties

Compound Name2-(2H-triazol-4-yl)propyl formate
PubChem CID174708411
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name2-(2H-triazol-4-yl)propyl formate
SMILESCC(COC=O)c1cn[nH]n1
InChIInChI=1S/C6H9N3O2/c1-5(3-11-4-10)6-2-7-9-8-6/h2,4-5H,3H2,1H3,(H,7,8,9)
InChIKeyANLUPVDFNWKTPJ-UHFFFAOYSA-N
XLogP0.08
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 50.08
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 2-(2H-triazol-4-yl)propyl formate?
The IUPAC name of 2-(2H-triazol-4-yl)propyl formate (CID 174708411) is 2-(2H-triazol-4-yl)propyl formate.
What is the SMILES notation for 2-(2H-triazol-4-yl)propyl formate?
The canonical SMILES for 2-(2H-triazol-4-yl)propyl formate is CC(COC=O)c1cn[nH]n1.
What is the InChIKey of 2-(2H-triazol-4-yl)propyl formate?
The InChIKey is ANLUPVDFNWKTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-5(3-11-4-10)6-2-7-9-8-6/h2,4-5H,3H2,1H3,(H,7,8,9).
What are the key properties of 2-(2H-triazol-4-yl)propyl formate?
2-(2H-triazol-4-yl)propyl formate has a molecular weight of 155.16 g/mol, XLogP of 0.08, 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)propyl formate is sourced from PubChem (CID 174708411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).