ethyl 2-[3-[(2S)-3-methylbutan-2-yl]-1H-1,2,4-triazol-5-yl]propanoate

C12H21N3O2 — CID 122577430

IUPACethyl 2-[3-[(2S)-3-methylbutan-2-yl]-1H-1,2,4-triazol-5-yl]propanoate
SMILESCCOC(=O)C(C)c1nc([C@@H](C)C(C)C)n[nH]1
InChIInChI=1S/C12H21N3O2/c1-6-17-12(16)9(5)11-13-10(14-15-11)8(4)7(2)3/h7-9H,6H2,1-5H3,(H,13,14,15)/t8-,9?/m0/s1
InChIKeyXKVMOLHDBKWISI-IENPIDJESA-N
MW239.32 g/mol
LogP2.23
Rot. Bonds5

About ethyl 2-[3-[(2S)-3-methylbutan-2-yl]-1H-1,2,4-triazol-5-yl]propanoate

ethyl 2-[3-[(2S)-3-methylbutan-2-yl]-1H-1,2,4-triazol-5-yl]propanoate (PubChem CID 122577430) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is ethyl 2-[3-[(2S)-3-methylbutan-2-yl]-1H-1,2,4-triazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-[(2S)-3-methylbutan-2-yl]-1H-1,2,4-triazol-5-yl]propanoate
PubChem CID122577430
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Nameethyl 2-[3-[(2S)-3-methylbutan-2-yl]-1H-1,2,4-triazol-5-yl]propanoate
SMILESCCOC(=O)C(C)c1nc([C@@H](C)C(C)C)n[nH]1
InChIInChI=1S/C12H21N3O2/c1-6-17-12(16)9(5)11-13-10(14-15-11)8(4)7(2)3/h7-9H,6H2,1-5H3,(H,13,14,15)/t8-,9?/m0/s1
InChIKeyXKVMOLHDBKWISI-IENPIDJESA-N
XLogP2.23
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(2S)-3-methylbutan-2-yl]-1H-1,2,4-triazol-5-yl]propanoate?
The IUPAC name of ethyl 2-[3-[(2S)-3-methylbutan-2-yl]-1H-1,2,4-triazol-5-yl]propanoate (CID 122577430) is ethyl 2-[3-[(2S)-3-methylbutan-2-yl]-1H-1,2,4-triazol-5-yl]propanoate.
What is the SMILES notation for ethyl 2-[3-[(2S)-3-methylbutan-2-yl]-1H-1,2,4-triazol-5-yl]propanoate?
The canonical SMILES for ethyl 2-[3-[(2S)-3-methylbutan-2-yl]-1H-1,2,4-triazol-5-yl]propanoate is CCOC(=O)C(C)c1nc([C@@H](C)C(C)C)n[nH]1.
What is the InChIKey of ethyl 2-[3-[(2S)-3-methylbutan-2-yl]-1H-1,2,4-triazol-5-yl]propanoate?
The InChIKey is XKVMOLHDBKWISI-IENPIDJESA-N. The full InChI is InChI=1S/C12H21N3O2/c1-6-17-12(16)9(5)11-13-10(14-15-11)8(4)7(2)3/h7-9H,6H2,1-5H3,(H,13,14,15)/t8-,9?/m0/s1.
What are the key properties of ethyl 2-[3-[(2S)-3-methylbutan-2-yl]-1H-1,2,4-triazol-5-yl]propanoate?
ethyl 2-[3-[(2S)-3-methylbutan-2-yl]-1H-1,2,4-triazol-5-yl]propanoate has a molecular weight of 239.32 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(2S)-3-methylbutan-2-yl]-1H-1,2,4-triazol-5-yl]propanoate is sourced from PubChem (CID 122577430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).