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

C8H13N3O2 — CID 79472097

IUPACethyl 2-(2-methyl-1,2,4-triazol-3-yl)propanoate
SMILESCCOC(=O)C(C)c1ncnn1C
InChIInChI=1S/C8H13N3O2/c1-4-13-8(12)6(2)7-9-5-10-11(7)3/h5-6H,4H2,1-3H3
InChIKeyMMJXIGSTIVFOQW-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.48
Rot. Bonds3

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

ethyl 2-(2-methyl-1,2,4-triazol-3-yl)propanoate (PubChem CID 79472097) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is ethyl 2-(2-methyl-1,2,4-triazol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(2-methyl-1,2,4-triazol-3-yl)propanoate
PubChem CID79472097
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Nameethyl 2-(2-methyl-1,2,4-triazol-3-yl)propanoate
SMILESCCOC(=O)C(C)c1ncnn1C
InChIInChI=1S/C8H13N3O2/c1-4-13-8(12)6(2)7-9-5-10-11(7)3/h5-6H,4H2,1-3H3
InChIKeyMMJXIGSTIVFOQW-UHFFFAOYSA-N
XLogP0.48
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methyl-1,2,4-triazol-3-yl)propanoate?
The IUPAC name of ethyl 2-(2-methyl-1,2,4-triazol-3-yl)propanoate (CID 79472097) is ethyl 2-(2-methyl-1,2,4-triazol-3-yl)propanoate.
What is the SMILES notation for ethyl 2-(2-methyl-1,2,4-triazol-3-yl)propanoate?
The canonical SMILES for ethyl 2-(2-methyl-1,2,4-triazol-3-yl)propanoate is CCOC(=O)C(C)c1ncnn1C.
What is the InChIKey of ethyl 2-(2-methyl-1,2,4-triazol-3-yl)propanoate?
The InChIKey is MMJXIGSTIVFOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-4-13-8(12)6(2)7-9-5-10-11(7)3/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 2-(2-methyl-1,2,4-triazol-3-yl)propanoate?
ethyl 2-(2-methyl-1,2,4-triazol-3-yl)propanoate has a molecular weight of 183.21 g/mol, XLogP of 0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methyl-1,2,4-triazol-3-yl)propanoate is sourced from PubChem (CID 79472097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).