2-(4-methoxyphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C16H16N4O4 — CID 2551439

IUPAC2-(4-methoxyphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOc1ccc(OCCOC(=O)c2nc3nccc(C)n3n2)cc1
InChIInChI=1S/C16H16N4O4/c1-11-7-8-17-16-18-14(19-20(11)16)15(21)24-10-9-23-13-5-3-12(22-2)4-6-13/h3-8H,9-10H2,1-2H3
InChIKeyCZYARUXRHCOEKM-UHFFFAOYSA-N
MW328.33 g/mol
LogP1.68
Rot. Bonds6

About 2-(4-methoxyphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

2-(4-methoxyphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 2551439) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID2551439
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name2-(4-methoxyphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOc1ccc(OCCOC(=O)c2nc3nccc(C)n3n2)cc1
InChIInChI=1S/C16H16N4O4/c1-11-7-8-17-16-18-14(19-20(11)16)15(21)24-10-9-23-13-5-3-12(22-2)4-6-13/h3-8H,9-10H2,1-2H3
InChIKeyCZYARUXRHCOEKM-UHFFFAOYSA-N
XLogP1.68
TPSA87.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of 2-(4-methoxyphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 2551439) is 2-(4-methoxyphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for 2-(4-methoxyphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for 2-(4-methoxyphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is COc1ccc(OCCOC(=O)c2nc3nccc(C)n3n2)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is CZYARUXRHCOEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-11-7-8-17-16-18-14(19-20(11)16)15(21)24-10-9-23-13-5-3-12(22-2)4-6-13/h3-8H,9-10H2,1-2H3.
What are the key properties of 2-(4-methoxyphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
2-(4-methoxyphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 328.33 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 2551439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).