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

C16H16N4O3 — CID 2530893

IUPAC2-(2-methylphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccccc1OCCOC(=O)c1nc2nccc(C)n2n1
InChIInChI=1S/C16H16N4O3/c1-11-5-3-4-6-13(11)22-9-10-23-15(21)14-18-16-17-8-7-12(2)20(16)19-14/h3-8H,9-10H2,1-2H3
InChIKeyPLQPTMHEHSJCID-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.98
Rot. Bonds5

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

2-(2-methylphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 2530893) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-(2-methylphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name2-(2-methylphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID2530893
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name2-(2-methylphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccccc1OCCOC(=O)c1nc2nccc(C)n2n1
InChIInChI=1S/C16H16N4O3/c1-11-5-3-4-6-13(11)22-9-10-23-15(21)14-18-16-17-8-7-12(2)20(16)19-14/h3-8H,9-10H2,1-2H3
InChIKeyPLQPTMHEHSJCID-UHFFFAOYSA-N
XLogP1.98
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2-methylphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of 2-(2-methylphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 2530893) is 2-(2-methylphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for 2-(2-methylphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for 2-(2-methylphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1ccccc1OCCOC(=O)c1nc2nccc(C)n2n1.
What is the InChIKey of 2-(2-methylphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is PLQPTMHEHSJCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-11-5-3-4-6-13(11)22-9-10-23-15(21)14-18-16-17-8-7-12(2)20(16)19-14/h3-8H,9-10H2,1-2H3.
What are the key properties of 2-(2-methylphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
2-(2-methylphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 312.33 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 2530893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).