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

C13H8BrFN4O2 — CID 103200418

IUPACmethyl 7-(3-bromo-4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2nccc(-c3ccc(F)c(Br)c3)n2n1
InChIInChI=1S/C13H8BrFN4O2/c1-21-12(20)11-17-13-16-5-4-10(19(13)18-11)7-2-3-9(15)8(14)6-7/h2-6H,1H3
InChIKeyZRNFSUULRNCELA-UHFFFAOYSA-N
MW351.14 g/mol
LogP2.48
Rot. Bonds2

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

methyl 7-(3-bromo-4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 103200418) has the molecular formula C13H8BrFN4O2 and a molecular weight of 351.14 g/mol. Its IUPAC name is methyl 7-(3-bromo-4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-(3-bromo-4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID103200418
Molecular FormulaC13H8BrFN4O2
Molecular Weight351.14 g/mol
Exact Mass349.98
IUPAC Namemethyl 7-(3-bromo-4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2nccc(-c3ccc(F)c(Br)c3)n2n1
InChIInChI=1S/C13H8BrFN4O2/c1-21-12(20)11-17-13-16-5-4-10(19(13)18-11)7-2-3-9(15)8(14)6-7/h2-6H,1H3
InChIKeyZRNFSUULRNCELA-UHFFFAOYSA-N
XLogP2.48
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.14
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 7-(3-aminophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 103200375
methyl 7-(4-ethylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 103200385
7-(3,4-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 103200368
methyl 7-(2-fluorophenyl)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 103200391
methyl 2-(7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate
CID 103200956
7-(furan-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 103200320
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 8661896
methyl 6-bromo-5-methyl-[1,2,4]triazolo[1,5-a]pyridine-2-carboxylate
CID 171553083
methyl 2-(3-bromo-4-fluoroanilino)pyridine-4-carboxylate
CID 114075085
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 55419413
methyl 4-(2-amino-4-bromo-5-fluorophenoxy)pyrimidine-2-carboxylate
CID 103483878
7-(4-methoxyphenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66491531

Frequently Asked Questions

What is the IUPAC name of methyl 7-(3-bromo-4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of methyl 7-(3-bromo-4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 103200418) is methyl 7-(3-bromo-4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 7-(3-bromo-4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 7-(3-bromo-4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is COC(=O)c1nc2nccc(-c3ccc(F)c(Br)c3)n2n1.
What is the InChIKey of methyl 7-(3-bromo-4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is ZRNFSUULRNCELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN4O2/c1-21-12(20)11-17-13-16-5-4-10(19(13)18-11)7-2-3-9(15)8(14)6-7/h2-6H,1H3.
What are the key properties of methyl 7-(3-bromo-4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
methyl 7-(3-bromo-4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 351.14 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(3-bromo-4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 103200418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).