ethyl 3-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)propanoate

C11H13N5O2 — CID 167975792

IUPACethyl 3-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)propanoate
SMILESCCOC(=O)CCc1nc(-c2cnccn2)n[nH]1
InChIInChI=1S/C11H13N5O2/c1-2-18-10(17)4-3-9-14-11(16-15-9)8-7-12-5-6-13-8/h5-7H,2-4H2,1H3,(H,14,15,16)
InChIKeyUJUYAIXEDBMVGG-UHFFFAOYSA-N
MW247.26 g/mol
LogP0.76
Rot. Bonds5

About ethyl 3-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)propanoate

ethyl 3-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)propanoate (PubChem CID 167975792) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is ethyl 3-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)propanoate
PubChem CID167975792
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Nameethyl 3-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)propanoate
SMILESCCOC(=O)CCc1nc(-c2cnccn2)n[nH]1
InChIInChI=1S/C11H13N5O2/c1-2-18-10(17)4-3-9-14-11(16-15-9)8-7-12-5-6-13-8/h5-7H,2-4H2,1H3,(H,14,15,16)
InChIKeyUJUYAIXEDBMVGG-UHFFFAOYSA-N
XLogP0.76
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)propanoate?
The IUPAC name of ethyl 3-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)propanoate (CID 167975792) is ethyl 3-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)propanoate.
What is the SMILES notation for ethyl 3-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)propanoate?
The canonical SMILES for ethyl 3-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)propanoate is CCOC(=O)CCc1nc(-c2cnccn2)n[nH]1.
What is the InChIKey of ethyl 3-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)propanoate?
The InChIKey is UJUYAIXEDBMVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-2-18-10(17)4-3-9-14-11(16-15-9)8-7-12-5-6-13-8/h5-7H,2-4H2,1H3,(H,14,15,16).
What are the key properties of ethyl 3-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)propanoate?
ethyl 3-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)propanoate has a molecular weight of 247.26 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)propanoate is sourced from PubChem (CID 167975792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).