propyl 2-(triazol-1-yl)acetate

C7H11N3O2 — CID 115348299

IUPACpropyl 2-(triazol-1-yl)acetate
SMILESCCCOC(=O)Cn1ccnn1
InChIInChI=1S/C7H11N3O2/c1-2-5-12-7(11)6-10-4-3-8-9-10/h3-4H,2,5-6H2,1H3
InChIKeyMCDFEIVDMAYOQV-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.23
Rot. Bonds4

About propyl 2-(triazol-1-yl)acetate

propyl 2-(triazol-1-yl)acetate (PubChem CID 115348299) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is propyl 2-(triazol-1-yl)acetate.

Molecular Properties

Compound Namepropyl 2-(triazol-1-yl)acetate
PubChem CID115348299
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Namepropyl 2-(triazol-1-yl)acetate
SMILESCCCOC(=O)Cn1ccnn1
InChIInChI=1S/C7H11N3O2/c1-2-5-12-7(11)6-10-4-3-8-9-10/h3-4H,2,5-6H2,1H3
InChIKeyMCDFEIVDMAYOQV-UHFFFAOYSA-N
XLogP0.23
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl 2-(triazol-1-yl)acetate?
The IUPAC name of propyl 2-(triazol-1-yl)acetate (CID 115348299) is propyl 2-(triazol-1-yl)acetate.
What is the SMILES notation for propyl 2-(triazol-1-yl)acetate?
The canonical SMILES for propyl 2-(triazol-1-yl)acetate is CCCOC(=O)Cn1ccnn1.
What is the InChIKey of propyl 2-(triazol-1-yl)acetate?
The InChIKey is MCDFEIVDMAYOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-2-5-12-7(11)6-10-4-3-8-9-10/h3-4H,2,5-6H2,1H3.
What are the key properties of propyl 2-(triazol-1-yl)acetate?
propyl 2-(triazol-1-yl)acetate has a molecular weight of 169.18 g/mol, XLogP of 0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(triazol-1-yl)acetate is sourced from PubChem (CID 115348299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).