2-phenoxyethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C15H14N4O3 — CID 2364141

IUPAC2-phenoxyethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)OCCOc3ccccc3)nn12
InChIInChI=1S/C15H14N4O3/c1-11-7-8-16-15-17-13(18-19(11)15)14(20)22-10-9-21-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3
InChIKeyOCAAUCHVEYCQEN-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.67
Rot. Bonds5

About 2-phenoxyethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

2-phenoxyethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 2364141) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-phenoxyethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID2364141
Molecular FormulaC15H14N4O3
Molecular Weight298.30 g/mol
Exact Mass298.11
IUPAC Name2-phenoxyethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)OCCOc3ccccc3)nn12
InChIInChI=1S/C15H14N4O3/c1-11-7-8-16-15-17-13(18-19(11)15)14(20)22-10-9-21-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3
InChIKeyOCAAUCHVEYCQEN-UHFFFAOYSA-N
XLogP1.67
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.67
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-phenoxyethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of 2-phenoxyethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 2364141) is 2-phenoxyethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for 2-phenoxyethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for 2-phenoxyethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1ccnc2nc(C(=O)OCCOc3ccccc3)nn12.
What is the InChIKey of 2-phenoxyethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is OCAAUCHVEYCQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3/c1-11-7-8-16-15-17-13(18-19(11)15)14(20)22-10-9-21-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3.
What are the key properties of 2-phenoxyethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
2-phenoxyethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 298.30 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 2364141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).