methyl 5-(2-methoxy-2-oxoethyl)-1-(4-methoxyphenyl)triazole-4-carboxylate

C14H15N3O5 — CID 2768557

IUPACmethyl 5-(2-methoxy-2-oxoethyl)-1-(4-methoxyphenyl)triazole-4-carboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)nnn1-c1ccc(OC)cc1
InChIInChI=1S/C14H15N3O5/c1-20-10-6-4-9(5-7-10)17-11(8-12(18)21-2)13(15-16-17)14(19)22-3/h4-7H,8H2,1-3H3
InChIKeyHRKZOCVXWPNZBZ-UHFFFAOYSA-N
MW305.29 g/mol
LogP0.78
Rot. Bonds5

About methyl 5-(2-methoxy-2-oxoethyl)-1-(4-methoxyphenyl)triazole-4-carboxylate

methyl 5-(2-methoxy-2-oxoethyl)-1-(4-methoxyphenyl)triazole-4-carboxylate (PubChem CID 2768557) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is methyl 5-(2-methoxy-2-oxoethyl)-1-(4-methoxyphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-methoxy-2-oxoethyl)-1-(4-methoxyphenyl)triazole-4-carboxylate
PubChem CID2768557
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Namemethyl 5-(2-methoxy-2-oxoethyl)-1-(4-methoxyphenyl)triazole-4-carboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)nnn1-c1ccc(OC)cc1
InChIInChI=1S/C14H15N3O5/c1-20-10-6-4-9(5-7-10)17-11(8-12(18)21-2)13(15-16-17)14(19)22-3/h4-7H,8H2,1-3H3
InChIKeyHRKZOCVXWPNZBZ-UHFFFAOYSA-N
XLogP0.78
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methoxy-2-oxoethyl)-1-(4-methoxyphenyl)triazole-4-carboxylate?
The IUPAC name of methyl 5-(2-methoxy-2-oxoethyl)-1-(4-methoxyphenyl)triazole-4-carboxylate (CID 2768557) is methyl 5-(2-methoxy-2-oxoethyl)-1-(4-methoxyphenyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-methoxy-2-oxoethyl)-1-(4-methoxyphenyl)triazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-methoxy-2-oxoethyl)-1-(4-methoxyphenyl)triazole-4-carboxylate is COC(=O)Cc1c(C(=O)OC)nnn1-c1ccc(OC)cc1.
What is the InChIKey of methyl 5-(2-methoxy-2-oxoethyl)-1-(4-methoxyphenyl)triazole-4-carboxylate?
The InChIKey is HRKZOCVXWPNZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-20-10-6-4-9(5-7-10)17-11(8-12(18)21-2)13(15-16-17)14(19)22-3/h4-7H,8H2,1-3H3.
What are the key properties of methyl 5-(2-methoxy-2-oxoethyl)-1-(4-methoxyphenyl)triazole-4-carboxylate?
methyl 5-(2-methoxy-2-oxoethyl)-1-(4-methoxyphenyl)triazole-4-carboxylate has a molecular weight of 305.29 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methoxy-2-oxoethyl)-1-(4-methoxyphenyl)triazole-4-carboxylate is sourced from PubChem (CID 2768557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).