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

C17H17BrN4O3 — CID 55737868

IUPAC2-(3-bromophenoxy)ethyl 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC(C)c1c(C(=O)OCCOc2cccc(Br)c2)cnc2ncnn12
InChIInChI=1S/C17H17BrN4O3/c1-11(2)15-14(9-19-17-20-10-21-22(15)17)16(23)25-7-6-24-13-5-3-4-12(18)8-13/h3-5,8-11H,6-7H2,1-2H3
InChIKeyULDAWHFQPHGEBY-UHFFFAOYSA-N
MW405.25 g/mol
LogP3.25
Rot. Bonds6

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

2-(3-bromophenoxy)ethyl 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 55737868) has the molecular formula C17H17BrN4O3 and a molecular weight of 405.25 g/mol. Its IUPAC name is 2-(3-bromophenoxy)ethyl 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-(3-bromophenoxy)ethyl 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID55737868
Molecular FormulaC17H17BrN4O3
Molecular Weight405.25 g/mol
Exact Mass404.05
IUPAC Name2-(3-bromophenoxy)ethyl 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC(C)c1c(C(=O)OCCOc2cccc(Br)c2)cnc2ncnn12
InChIInChI=1S/C17H17BrN4O3/c1-11(2)15-14(9-19-17-20-10-21-22(15)17)16(23)25-7-6-24-13-5-3-4-12(18)8-13/h3-5,8-11H,6-7H2,1-2H3
InChIKeyULDAWHFQPHGEBY-UHFFFAOYSA-N
XLogP3.25
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 53.25
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-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of 2-(3-bromophenoxy)ethyl 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 55737868) is 2-(3-bromophenoxy)ethyl 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-(3-bromophenoxy)ethyl 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for 2-(3-bromophenoxy)ethyl 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC(C)c1c(C(=O)OCCOc2cccc(Br)c2)cnc2ncnn12.
What is the InChIKey of 2-(3-bromophenoxy)ethyl 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is ULDAWHFQPHGEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O3/c1-11(2)15-14(9-19-17-20-10-21-22(15)17)16(23)25-7-6-24-13-5-3-4-12(18)8-13/h3-5,8-11H,6-7H2,1-2H3.
What are the key properties of 2-(3-bromophenoxy)ethyl 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
2-(3-bromophenoxy)ethyl 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 405.25 g/mol, XLogP of 3.25, 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-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 55737868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).