methyl 5-(2-methoxy-2-oxoethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate

C12H14N4O5 — CID 102643134

IUPACmethyl 5-(2-methoxy-2-oxoethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)nnn1Cc1ncoc1C
InChIInChI=1S/C12H14N4O5/c1-7-8(13-6-21-7)5-16-9(4-10(17)19-2)11(14-15-16)12(18)20-3/h6H,4-5H2,1-3H3
InChIKeyZUWZRBOEGCHCEP-UHFFFAOYSA-N
MW294.27 g/mol
LogP0.12
Rot. Bonds5

About methyl 5-(2-methoxy-2-oxoethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate

methyl 5-(2-methoxy-2-oxoethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate (PubChem CID 102643134) has the molecular formula C12H14N4O5 and a molecular weight of 294.27 g/mol. Its IUPAC name is methyl 5-(2-methoxy-2-oxoethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-methoxy-2-oxoethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate
PubChem CID102643134
Molecular FormulaC12H14N4O5
Molecular Weight294.27 g/mol
Exact Mass294.10
IUPAC Namemethyl 5-(2-methoxy-2-oxoethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)nnn1Cc1ncoc1C
InChIInChI=1S/C12H14N4O5/c1-7-8(13-6-21-7)5-16-9(4-10(17)19-2)11(14-15-16)12(18)20-3/h6H,4-5H2,1-3H3
InChIKeyZUWZRBOEGCHCEP-UHFFFAOYSA-N
XLogP0.12
TPSA109.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methoxy-2-oxoethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-(2-methoxy-2-oxoethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate (CID 102643134) is methyl 5-(2-methoxy-2-oxoethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-methoxy-2-oxoethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-methoxy-2-oxoethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate is COC(=O)Cc1c(C(=O)OC)nnn1Cc1ncoc1C.
What is the InChIKey of methyl 5-(2-methoxy-2-oxoethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate?
The InChIKey is ZUWZRBOEGCHCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O5/c1-7-8(13-6-21-7)5-16-9(4-10(17)19-2)11(14-15-16)12(18)20-3/h6H,4-5H2,1-3H3.
What are the key properties of methyl 5-(2-methoxy-2-oxoethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate?
methyl 5-(2-methoxy-2-oxoethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate has a molecular weight of 294.27 g/mol, XLogP of 0.12, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methoxy-2-oxoethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 102643134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).