ethyl (2R)-3-(3-ethyl-1,2,4-triazol-1-yl)-2-hydroxypropanoate

C9H15N3O3 — CID 163824978

IUPACethyl (2R)-3-(3-ethyl-1,2,4-triazol-1-yl)-2-hydroxypropanoate
SMILESCCOC(=O)[C@H](O)Cn1cnc(CC)n1
InChIInChI=1S/C9H15N3O3/c1-3-8-10-6-12(11-8)5-7(13)9(14)15-4-2/h6-7,13H,3-5H2,1-2H3/t7-/m1/s1
InChIKeyNYRSEJYXXOBKQW-SSDOTTSWSA-N
MW213.24 g/mol
LogP-0.24
Rot. Bonds5

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

ethyl (2R)-3-(3-ethyl-1,2,4-triazol-1-yl)-2-hydroxypropanoate (PubChem CID 163824978) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is ethyl (2R)-3-(3-ethyl-1,2,4-triazol-1-yl)-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2R)-3-(3-ethyl-1,2,4-triazol-1-yl)-2-hydroxypropanoate
PubChem CID163824978
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Nameethyl (2R)-3-(3-ethyl-1,2,4-triazol-1-yl)-2-hydroxypropanoate
SMILESCCOC(=O)[C@H](O)Cn1cnc(CC)n1
InChIInChI=1S/C9H15N3O3/c1-3-8-10-6-12(11-8)5-7(13)9(14)15-4-2/h6-7,13H,3-5H2,1-2H3/t7-/m1/s1
InChIKeyNYRSEJYXXOBKQW-SSDOTTSWSA-N
XLogP-0.24
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-(3-ethyl-1,2,4-triazol-1-yl)-2-hydroxypropanoate?
The IUPAC name of ethyl (2R)-3-(3-ethyl-1,2,4-triazol-1-yl)-2-hydroxypropanoate (CID 163824978) is ethyl (2R)-3-(3-ethyl-1,2,4-triazol-1-yl)-2-hydroxypropanoate.
What is the SMILES notation for ethyl (2R)-3-(3-ethyl-1,2,4-triazol-1-yl)-2-hydroxypropanoate?
The canonical SMILES for ethyl (2R)-3-(3-ethyl-1,2,4-triazol-1-yl)-2-hydroxypropanoate is CCOC(=O)[C@H](O)Cn1cnc(CC)n1.
What is the InChIKey of ethyl (2R)-3-(3-ethyl-1,2,4-triazol-1-yl)-2-hydroxypropanoate?
The InChIKey is NYRSEJYXXOBKQW-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-3-8-10-6-12(11-8)5-7(13)9(14)15-4-2/h6-7,13H,3-5H2,1-2H3/t7-/m1/s1.
What are the key properties of ethyl (2R)-3-(3-ethyl-1,2,4-triazol-1-yl)-2-hydroxypropanoate?
ethyl (2R)-3-(3-ethyl-1,2,4-triazol-1-yl)-2-hydroxypropanoate has a molecular weight of 213.24 g/mol, XLogP of -0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-(3-ethyl-1,2,4-triazol-1-yl)-2-hydroxypropanoate is sourced from PubChem (CID 163824978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).