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

C15H13FN4O3 — CID 2570053

IUPAC2-(4-fluorophenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)OCCOc3ccc(F)cc3)nn12
InChIInChI=1S/C15H13FN4O3/c1-10-6-7-17-15-18-13(19-20(10)15)14(21)23-9-8-22-12-4-2-11(16)3-5-12/h2-7H,8-9H2,1H3
InChIKeyAUVAMKYGARUCMK-UHFFFAOYSA-N
MW316.29 g/mol
LogP1.81
Rot. Bonds5

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

2-(4-fluorophenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 2570053) has the molecular formula C15H13FN4O3 and a molecular weight of 316.29 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name2-(4-fluorophenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID2570053
Molecular FormulaC15H13FN4O3
Molecular Weight316.29 g/mol
Exact Mass316.10
IUPAC Name2-(4-fluorophenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)OCCOc3ccc(F)cc3)nn12
InChIInChI=1S/C15H13FN4O3/c1-10-6-7-17-15-18-13(19-20(10)15)14(21)23-9-8-22-12-4-2-11(16)3-5-12/h2-7H,8-9H2,1H3
InChIKeyAUVAMKYGARUCMK-UHFFFAOYSA-N
XLogP1.81
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 51.81
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-(4-fluorophenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of 2-(4-fluorophenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 2570053) is 2-(4-fluorophenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for 2-(4-fluorophenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for 2-(4-fluorophenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1ccnc2nc(C(=O)OCCOc3ccc(F)cc3)nn12.
What is the InChIKey of 2-(4-fluorophenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is AUVAMKYGARUCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O3/c1-10-6-7-17-15-18-13(19-20(10)15)14(21)23-9-8-22-12-4-2-11(16)3-5-12/h2-7H,8-9H2,1H3.
What are the key properties of 2-(4-fluorophenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
2-(4-fluorophenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 316.29 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 2570053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).