5-(4-bromophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C17H13BrN4 — CID 2921650

IUPAC5-(4-bromophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESBrc1ccc(C2=CC(c3ccccc3)n3ncnc3N2)cc1
InChIInChI=1S/C17H13BrN4/c18-14-8-6-12(7-9-14)15-10-16(13-4-2-1-3-5-13)22-17(21-15)19-11-20-22/h1-11,16H,(H,19,20,21)
InChIKeyRNYMECOMQAOMKH-UHFFFAOYSA-N
MW353.22 g/mol
LogP4.10
Rot. Bonds2

About 5-(4-bromophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

5-(4-bromophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 2921650) has the molecular formula C17H13BrN4 and a molecular weight of 353.22 g/mol. Its IUPAC name is 5-(4-bromophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-bromophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID2921650
Molecular FormulaC17H13BrN4
Molecular Weight353.22 g/mol
Exact Mass352.03
IUPAC Name5-(4-bromophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESBrc1ccc(C2=CC(c3ccccc3)n3ncnc3N2)cc1
InChIInChI=1S/C17H13BrN4/c18-14-8-6-12(7-9-14)15-10-16(13-4-2-1-3-5-13)22-17(21-15)19-11-20-22/h1-11,16H,(H,19,20,21)
InChIKeyRNYMECOMQAOMKH-UHFFFAOYSA-N
XLogP4.10
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(4-bromophenyl)-7-phenyl-4,7-dihydro-[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-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-bromophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 2921650) is 5-(4-bromophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-bromophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-bromophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is Brc1ccc(C2=CC(c3ccccc3)n3ncnc3N2)cc1.
What is the InChIKey of 5-(4-bromophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is RNYMECOMQAOMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4/c18-14-8-6-12(7-9-14)15-10-16(13-4-2-1-3-5-13)22-17(21-15)19-11-20-22/h1-11,16H,(H,19,20,21).
What are the key properties of 5-(4-bromophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(4-bromophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 353.22 g/mol, XLogP of 4.10, 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-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2921650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).