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

C15H13BrN4O3 — CID 2410622

IUPAC2-(3-bromophenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)OCCOc3cccc(Br)c3)nn12
InChIInChI=1S/C15H13BrN4O3/c1-10-5-6-17-15-18-13(19-20(10)15)14(21)23-8-7-22-12-4-2-3-11(16)9-12/h2-6,9H,7-8H2,1H3
InChIKeyKJYPIHYEEIIIBP-UHFFFAOYSA-N
MW377.20 g/mol
LogP2.43
Rot. Bonds5

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

2-(3-bromophenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 2410622) has the molecular formula C15H13BrN4O3 and a molecular weight of 377.20 g/mol. Its IUPAC name is 2-(3-bromophenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name2-(3-bromophenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID2410622
Molecular FormulaC15H13BrN4O3
Molecular Weight377.20 g/mol
Exact Mass376.02
IUPAC Name2-(3-bromophenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)OCCOc3cccc(Br)c3)nn12
InChIInChI=1S/C15H13BrN4O3/c1-10-5-6-17-15-18-13(19-20(10)15)14(21)23-8-7-22-12-4-2-3-11(16)9-12/h2-6,9H,7-8H2,1H3
InChIKeyKJYPIHYEEIIIBP-UHFFFAOYSA-N
XLogP2.43
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.20
LogP ≤ 52.43
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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Related Compounds

2-(4-Methoxyphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2551439
2-(4-Fluorophenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2570053
2-(4-Bromophenoxy)ethyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2430016
2-(2-Methylphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2530893
2-(4-Methylphenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2109911
2-(3-Bromophenoxy)ethyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2124847
2-(4-Fluorophenoxy)ethyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2410779
2-(4-Chlorophenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2530637
2-Phenoxyethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2364141
N,N-dimethyl-N'-[7-(1-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanimidamide
CID 5901638
(3-Fluoro-4-methoxyphenyl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2501968
CID 3711884
CID 3711884

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of 2-(3-bromophenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 2410622) is 2-(3-bromophenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for 2-(3-bromophenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for 2-(3-bromophenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1ccnc2nc(C(=O)OCCOc3cccc(Br)c3)nn12.
What is the InChIKey of 2-(3-bromophenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is KJYPIHYEEIIIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O3/c1-10-5-6-17-15-18-13(19-20(10)15)14(21)23-8-7-22-12-4-2-3-11(16)9-12/h2-6,9H,7-8H2,1H3.
What are the key properties of 2-(3-bromophenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
2-(3-bromophenoxy)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 377.20 g/mol, XLogP of 2.43, 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 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 2410622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).