7-(bromomethyl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C12H5BrClF3N4 — CID 87779510

IUPAC7-(bromomethyl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1cc(F)c(-c2c(Cl)nc3ncnn3c2CBr)c(F)c1
InChIInChI=1S/C12H5BrClF3N4/c13-3-8-10(9-6(16)1-5(15)2-7(9)17)11(14)20-12-18-4-19-21(8)12/h1-2,4H,3H2
InChIKeyYNXSYOOMLYYQMQ-UHFFFAOYSA-N
MW377.55 g/mol
LogP3.76
Rot. Bonds2

About 7-(bromomethyl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

7-(bromomethyl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 87779510) has the molecular formula C12H5BrClF3N4 and a molecular weight of 377.55 g/mol. Its IUPAC name is 7-(bromomethyl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(bromomethyl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID87779510
Molecular FormulaC12H5BrClF3N4
Molecular Weight377.55 g/mol
Exact Mass375.93
IUPAC Name7-(bromomethyl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1cc(F)c(-c2c(Cl)nc3ncnn3c2CBr)c(F)c1
InChIInChI=1S/C12H5BrClF3N4/c13-3-8-10(9-6(16)1-5(15)2-7(9)17)11(14)20-12-18-4-19-21(8)12/h1-2,4H,3H2
InChIKeyYNXSYOOMLYYQMQ-UHFFFAOYSA-N
XLogP3.76
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(bromomethyl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(bromomethyl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 87779510) is 7-(bromomethyl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(bromomethyl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(bromomethyl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is Fc1cc(F)c(-c2c(Cl)nc3ncnn3c2CBr)c(F)c1.
What is the InChIKey of 7-(bromomethyl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is YNXSYOOMLYYQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrClF3N4/c13-3-8-10(9-6(16)1-5(15)2-7(9)17)11(14)20-12-18-4-19-21(8)12/h1-2,4H,3H2.
What are the key properties of 7-(bromomethyl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(bromomethyl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 377.55 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(bromomethyl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 87779510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).