ethyl 1-(2-methoxypropan-2-yl)-1,2,4-triazole-3-carboxylate

C9H15N3O3 — CID 20744905

IUPACethyl 1-(2-methoxypropan-2-yl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1ncn(C(C)(C)OC)n1
InChIInChI=1S/C9H15N3O3/c1-5-15-8(13)7-10-6-12(11-7)9(2,3)14-4/h6H,5H2,1-4H3
InChIKeyLOSXMJQVJBOZLF-UHFFFAOYSA-N
MW213.24 g/mol
LogP0.79
Rot. Bonds4

About ethyl 1-(2-methoxypropan-2-yl)-1,2,4-triazole-3-carboxylate

ethyl 1-(2-methoxypropan-2-yl)-1,2,4-triazole-3-carboxylate (PubChem CID 20744905) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is ethyl 1-(2-methoxypropan-2-yl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methoxypropan-2-yl)-1,2,4-triazole-3-carboxylate
PubChem CID20744905
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Nameethyl 1-(2-methoxypropan-2-yl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1ncn(C(C)(C)OC)n1
InChIInChI=1S/C9H15N3O3/c1-5-15-8(13)7-10-6-12(11-7)9(2,3)14-4/h6H,5H2,1-4H3
InChIKeyLOSXMJQVJBOZLF-UHFFFAOYSA-N
XLogP0.79
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methoxypropan-2-yl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-(2-methoxypropan-2-yl)-1,2,4-triazole-3-carboxylate (CID 20744905) is ethyl 1-(2-methoxypropan-2-yl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-methoxypropan-2-yl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-methoxypropan-2-yl)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1ncn(C(C)(C)OC)n1.
What is the InChIKey of ethyl 1-(2-methoxypropan-2-yl)-1,2,4-triazole-3-carboxylate?
The InChIKey is LOSXMJQVJBOZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-5-15-8(13)7-10-6-12(11-7)9(2,3)14-4/h6H,5H2,1-4H3.
What are the key properties of ethyl 1-(2-methoxypropan-2-yl)-1,2,4-triazole-3-carboxylate?
ethyl 1-(2-methoxypropan-2-yl)-1,2,4-triazole-3-carboxylate has a molecular weight of 213.24 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methoxypropan-2-yl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 20744905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).