ethyl 3-(1,2,4-triazol-1-yl)propanoate

C7H11N3O2 — CID 15482778

IUPACethyl 3-(1,2,4-triazol-1-yl)propanoate
SMILESCCOC(=O)CCn1cncn1
InChIInChI=1S/C7H11N3O2/c1-2-12-7(11)3-4-10-6-8-5-9-10/h5-6H,2-4H2,1H3
InChIKeyJINOKJMYSFQPKD-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.23
Rot. Bonds4

About ethyl 3-(1,2,4-triazol-1-yl)propanoate

ethyl 3-(1,2,4-triazol-1-yl)propanoate (PubChem CID 15482778) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is ethyl 3-(1,2,4-triazol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(1,2,4-triazol-1-yl)propanoate
PubChem CID15482778
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Nameethyl 3-(1,2,4-triazol-1-yl)propanoate
SMILESCCOC(=O)CCn1cncn1
InChIInChI=1S/C7H11N3O2/c1-2-12-7(11)3-4-10-6-8-5-9-10/h5-6H,2-4H2,1H3
InChIKeyJINOKJMYSFQPKD-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 ethyl 3-(1,2,4-triazol-1-yl)propanoate?
The IUPAC name of ethyl 3-(1,2,4-triazol-1-yl)propanoate (CID 15482778) is ethyl 3-(1,2,4-triazol-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(1,2,4-triazol-1-yl)propanoate?
The canonical SMILES for ethyl 3-(1,2,4-triazol-1-yl)propanoate is CCOC(=O)CCn1cncn1.
What is the InChIKey of ethyl 3-(1,2,4-triazol-1-yl)propanoate?
The InChIKey is JINOKJMYSFQPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-2-12-7(11)3-4-10-6-8-5-9-10/h5-6H,2-4H2,1H3.
What are the key properties of ethyl 3-(1,2,4-triazol-1-yl)propanoate?
ethyl 3-(1,2,4-triazol-1-yl)propanoate 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 ethyl 3-(1,2,4-triazol-1-yl)propanoate is sourced from PubChem (CID 15482778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).