ethyl 5-(2-hydroxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate

C9H15N3O3 — CID 63382294

IUPACethyl 5-(2-hydroxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C(C)(C)O)n(C)n1
InChIInChI=1S/C9H15N3O3/c1-5-15-7(13)6-10-8(9(2,3)14)12(4)11-6/h14H,5H2,1-4H3
InChIKeyMCKLUZIYZRVPLJ-UHFFFAOYSA-N
MW213.24 g/mol
LogP0.22
Rot. Bonds3

About ethyl 5-(2-hydroxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate

ethyl 5-(2-hydroxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 63382294) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is ethyl 5-(2-hydroxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-hydroxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate
PubChem CID63382294
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Nameethyl 5-(2-hydroxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C(C)(C)O)n(C)n1
InChIInChI=1S/C9H15N3O3/c1-5-15-7(13)6-10-8(9(2,3)14)12(4)11-6/h14H,5H2,1-4H3
InChIKeyMCKLUZIYZRVPLJ-UHFFFAOYSA-N
XLogP0.22
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-hydroxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(2-hydroxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate (CID 63382294) is ethyl 5-(2-hydroxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-hydroxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-hydroxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(C(C)(C)O)n(C)n1.
What is the InChIKey of ethyl 5-(2-hydroxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is MCKLUZIYZRVPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-5-15-7(13)6-10-8(9(2,3)14)12(4)11-6/h14H,5H2,1-4H3.
What are the key properties of ethyl 5-(2-hydroxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate?
ethyl 5-(2-hydroxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 213.24 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-hydroxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 63382294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).