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

C16H15BrN4O3 — CID 2124847

IUPAC2-(3-bromophenoxy)ethyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCCOc3cccc(Br)c3)nc2n1
InChIInChI=1S/C16H15BrN4O3/c1-10-8-11(2)21-16(18-10)19-14(20-21)15(22)24-7-6-23-13-5-3-4-12(17)9-13/h3-5,8-9H,6-7H2,1-2H3
InChIKeyZSIHBJKXZVOVKP-UHFFFAOYSA-N
MW391.23 g/mol
LogP2.74
Rot. Bonds5

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

2-(3-bromophenoxy)ethyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 2124847) has the molecular formula C16H15BrN4O3 and a molecular weight of 391.23 g/mol. Its IUPAC name is 2-(3-bromophenoxy)ethyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name2-(3-bromophenoxy)ethyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID2124847
Molecular FormulaC16H15BrN4O3
Molecular Weight391.23 g/mol
Exact Mass390.03
IUPAC Name2-(3-bromophenoxy)ethyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCCOc3cccc(Br)c3)nc2n1
InChIInChI=1S/C16H15BrN4O3/c1-10-8-11(2)21-16(18-10)19-14(20-21)15(22)24-7-6-23-13-5-3-4-12(17)9-13/h3-5,8-9H,6-7H2,1-2H3
InChIKeyZSIHBJKXZVOVKP-UHFFFAOYSA-N
XLogP2.74
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 52.74
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 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of 2-(3-bromophenoxy)ethyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 2124847) is 2-(3-bromophenoxy)ethyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for 2-(3-bromophenoxy)ethyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for 2-(3-bromophenoxy)ethyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)OCCOc3cccc(Br)c3)nc2n1.
What is the InChIKey of 2-(3-bromophenoxy)ethyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is ZSIHBJKXZVOVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O3/c1-10-8-11(2)21-16(18-10)19-14(20-21)15(22)24-7-6-23-13-5-3-4-12(17)9-13/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 2-(3-bromophenoxy)ethyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
2-(3-bromophenoxy)ethyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 391.23 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)ethyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 2124847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).