5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C17H13BrClFN4 — CID 4692643

IUPAC5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1cccc(Cl)c1C1CC(c2ccc(Br)cc2)Nc2ncnn21
InChIInChI=1S/C17H13BrClFN4/c18-11-6-4-10(5-7-11)14-8-15(24-17(23-14)21-9-22-24)16-12(19)2-1-3-13(16)20/h1-7,9,14-15H,8H2,(H,21,22,23)
InChIKeyCUSQKVXTRREOSE-UHFFFAOYSA-N
MW407.67 g/mol
LogP4.98
Rot. Bonds2

About 5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 4692643) has the molecular formula C17H13BrClFN4 and a molecular weight of 407.67 g/mol. Its IUPAC name is 5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID4692643
Molecular FormulaC17H13BrClFN4
Molecular Weight407.67 g/mol
Exact Mass406.00
IUPAC Name5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1cccc(Cl)c1C1CC(c2ccc(Br)cc2)Nc2ncnn21
InChIInChI=1S/C17H13BrClFN4/c18-11-6-4-10(5-7-11)14-8-15(24-17(23-14)21-9-22-24)16-12(19)2-1-3-13(16)20/h1-7,9,14-15H,8H2,(H,21,22,23)
InChIKeyCUSQKVXTRREOSE-UHFFFAOYSA-N
XLogP4.98
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.67
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 4692643) is 5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Fc1cccc(Cl)c1C1CC(c2ccc(Br)cc2)Nc2ncnn21.
What is the InChIKey of 5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is CUSQKVXTRREOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClFN4/c18-11-6-4-10(5-7-11)14-8-15(24-17(23-14)21-9-22-24)16-12(19)2-1-3-13(16)20/h1-7,9,14-15H,8H2,(H,21,22,23).
What are the key properties of 5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 407.67 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4692643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).