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

C17H14BrFN4 — CID 4099533

IUPAC5-(4-bromophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccc(C2CC(c3ccc(Br)cc3)Nc3ncnn32)cc1
InChIInChI=1S/C17H14BrFN4/c18-13-5-1-11(2-6-13)15-9-16(12-3-7-14(19)8-4-12)23-17(22-15)20-10-21-23/h1-8,10,15-16H,9H2,(H,20,21,22)
InChIKeyWHRYVGYIBSJBTQ-UHFFFAOYSA-N
MW373.23 g/mol
LogP4.33
Rot. Bonds2

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

5-(4-bromophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 4099533) has the molecular formula C17H14BrFN4 and a molecular weight of 373.23 g/mol. Its IUPAC name is 5-(4-bromophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-bromophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID4099533
Molecular FormulaC17H14BrFN4
Molecular Weight373.23 g/mol
Exact Mass372.04
IUPAC Name5-(4-bromophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccc(C2CC(c3ccc(Br)cc3)Nc3ncnn32)cc1
InChIInChI=1S/C17H14BrFN4/c18-13-5-1-11(2-6-13)15-9-16(12-3-7-14(19)8-4-12)23-17(22-15)20-10-21-23/h1-8,10,15-16H,9H2,(H,20,21,22)
InChIKeyWHRYVGYIBSJBTQ-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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-bromophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 4099533) is 5-(4-bromophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-bromophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-bromophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Fc1ccc(C2CC(c3ccc(Br)cc3)Nc3ncnn32)cc1.
What is the InChIKey of 5-(4-bromophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is WHRYVGYIBSJBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN4/c18-13-5-1-11(2-6-13)15-9-16(12-3-7-14(19)8-4-12)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-(4-bromophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(4-bromophenyl)-7-(4-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-(4-bromophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4099533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).