2-(3-bromophenoxy)ethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C16H15BrN4O3 — CID 46403490

IUPAC2-(3-bromophenoxy)ethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCc1c(C(=O)OCCOc2cccc(Br)c2)cnc2ncnn12
InChIInChI=1S/C16H15BrN4O3/c1-2-14-13(9-18-16-19-10-20-21(14)16)15(22)24-7-6-23-12-5-3-4-11(17)8-12/h3-5,8-10H,2,6-7H2,1H3
InChIKeyCXDCANOILXLCTF-UHFFFAOYSA-N
MW391.23 g/mol
LogP2.68
Rot. Bonds6

About 2-(3-bromophenoxy)ethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

2-(3-bromophenoxy)ethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 46403490) has the molecular formula C16H15BrN4O3 and a molecular weight of 391.23 g/mol. Its IUPAC name is 2-(3-bromophenoxy)ethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-(3-bromophenoxy)ethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID46403490
Molecular FormulaC16H15BrN4O3
Molecular Weight391.23 g/mol
Exact Mass390.03
IUPAC Name2-(3-bromophenoxy)ethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCc1c(C(=O)OCCOc2cccc(Br)c2)cnc2ncnn12
InChIInChI=1S/C16H15BrN4O3/c1-2-14-13(9-18-16-19-10-20-21(14)16)15(22)24-7-6-23-12-5-3-4-11(17)8-12/h3-5,8-10H,2,6-7H2,1H3
InChIKeyCXDCANOILXLCTF-UHFFFAOYSA-N
XLogP2.68
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 52.68
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-(3-bromophenoxy)ethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of 2-(3-bromophenoxy)ethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 46403490) is 2-(3-bromophenoxy)ethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-(3-bromophenoxy)ethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for 2-(3-bromophenoxy)ethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCc1c(C(=O)OCCOc2cccc(Br)c2)cnc2ncnn12.
What is the InChIKey of 2-(3-bromophenoxy)ethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is CXDCANOILXLCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O3/c1-2-14-13(9-18-16-19-10-20-21(14)16)15(22)24-7-6-23-12-5-3-4-11(17)8-12/h3-5,8-10H,2,6-7H2,1H3.
What are the key properties of 2-(3-bromophenoxy)ethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
2-(3-bromophenoxy)ethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 391.23 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)ethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46403490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).