ethyl 2-(triazol-1-yl)propanoate

C7H11N3O2 — CID 14196987

IUPACethyl 2-(triazol-1-yl)propanoate
SMILESCCOC(=O)C(C)n1ccnn1
InChIInChI=1S/C7H11N3O2/c1-3-12-7(11)6(2)10-5-4-8-9-10/h4-6H,3H2,1-2H3
InChIKeyHSZBSKFDEYXXBN-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.40
Rot. Bonds3

About ethyl 2-(triazol-1-yl)propanoate

ethyl 2-(triazol-1-yl)propanoate (PubChem CID 14196987) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is ethyl 2-(triazol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(triazol-1-yl)propanoate
PubChem CID14196987
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Nameethyl 2-(triazol-1-yl)propanoate
SMILESCCOC(=O)C(C)n1ccnn1
InChIInChI=1S/C7H11N3O2/c1-3-12-7(11)6(2)10-5-4-8-9-10/h4-6H,3H2,1-2H3
InChIKeyHSZBSKFDEYXXBN-UHFFFAOYSA-N
XLogP0.40
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(triazol-1-yl)propanoate?
The IUPAC name of ethyl 2-(triazol-1-yl)propanoate (CID 14196987) is ethyl 2-(triazol-1-yl)propanoate.
What is the SMILES notation for ethyl 2-(triazol-1-yl)propanoate?
The canonical SMILES for ethyl 2-(triazol-1-yl)propanoate is CCOC(=O)C(C)n1ccnn1.
What is the InChIKey of ethyl 2-(triazol-1-yl)propanoate?
The InChIKey is HSZBSKFDEYXXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-3-12-7(11)6(2)10-5-4-8-9-10/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-(triazol-1-yl)propanoate?
ethyl 2-(triazol-1-yl)propanoate has a molecular weight of 169.18 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(triazol-1-yl)propanoate is sourced from PubChem (CID 14196987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).