5-(3-bromophenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C17H14BrFN4 — CID 3264929

IUPAC5-(3-bromophenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1cccc(C2CC(c3cccc(Br)c3)Nc3ncnn32)c1
InChIInChI=1S/C17H14BrFN4/c18-13-5-1-3-11(7-13)15-9-16(12-4-2-6-14(19)8-12)23-17(22-15)20-10-21-23/h1-8,10,15-16H,9H2,(H,20,21,22)
InChIKeyLAGFBBHYKOWLFK-UHFFFAOYSA-N
MW373.23 g/mol
LogP4.33
Rot. Bonds2

About 5-(3-bromophenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

5-(3-bromophenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3264929) has the molecular formula C17H14BrFN4 and a molecular weight of 373.23 g/mol. Its IUPAC name is 5-(3-bromophenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(3-bromophenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3264929
Molecular FormulaC17H14BrFN4
Molecular Weight373.23 g/mol
Exact Mass372.04
IUPAC Name5-(3-bromophenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1cccc(C2CC(c3cccc(Br)c3)Nc3ncnn32)c1
InChIInChI=1S/C17H14BrFN4/c18-13-5-1-3-11(7-13)15-9-16(12-4-2-6-14(19)8-12)23-17(22-15)20-10-21-23/h1-8,10,15-16H,9H2,(H,20,21,22)
InChIKeyLAGFBBHYKOWLFK-UHFFFAOYSA-N
XLogP4.33
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(3-bromophenyl)-7-(3-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-(3-bromophenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(3-bromophenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3264929) is 5-(3-bromophenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(3-bromophenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(3-bromophenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Fc1cccc(C2CC(c3cccc(Br)c3)Nc3ncnn32)c1.
What is the InChIKey of 5-(3-bromophenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is LAGFBBHYKOWLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN4/c18-13-5-1-3-11(7-13)15-9-16(12-4-2-6-14(19)8-12)23-17(22-15)20-10-21-23/h1-8,10,15-16H,9H2,(H,20,21,22).
What are the key properties of 5-(3-bromophenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(3-bromophenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 373.23 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3264929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).