5-(3-bromophenyl)-7-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C17H12BrClN4 — CID 5214596

IUPAC5-(3-bromophenyl)-7-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1ccc(C2C=C(c3cccc(Br)c3)Nc3ncnn32)cc1
InChIInChI=1S/C17H12BrClN4/c18-13-3-1-2-12(8-13)15-9-16(11-4-6-14(19)7-5-11)23-17(22-15)20-10-21-23/h1-10,16H,(H,20,21,22)
InChIKeyXXPHTOCCAAMNKD-UHFFFAOYSA-N
MW387.67 g/mol
LogP4.75
Rot. Bonds2

About 5-(3-bromophenyl)-7-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

5-(3-bromophenyl)-7-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 5214596) has the molecular formula C17H12BrClN4 and a molecular weight of 387.67 g/mol. Its IUPAC name is 5-(3-bromophenyl)-7-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(3-bromophenyl)-7-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID5214596
Molecular FormulaC17H12BrClN4
Molecular Weight387.67 g/mol
Exact Mass385.99
IUPAC Name5-(3-bromophenyl)-7-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1ccc(C2C=C(c3cccc(Br)c3)Nc3ncnn32)cc1
InChIInChI=1S/C17H12BrClN4/c18-13-3-1-2-12(8-13)15-9-16(11-4-6-14(19)7-5-11)23-17(22-15)20-10-21-23/h1-10,16H,(H,20,21,22)
InChIKeyXXPHTOCCAAMNKD-UHFFFAOYSA-N
XLogP4.75
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.67
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-7-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(3-bromophenyl)-7-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 5214596) is 5-(3-bromophenyl)-7-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(3-bromophenyl)-7-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(3-bromophenyl)-7-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is Clc1ccc(C2C=C(c3cccc(Br)c3)Nc3ncnn32)cc1.
What is the InChIKey of 5-(3-bromophenyl)-7-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is XXPHTOCCAAMNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClN4/c18-13-3-1-2-12(8-13)15-9-16(11-4-6-14(19)7-5-11)23-17(22-15)20-10-21-23/h1-10,16H,(H,20,21,22).
What are the key properties of 5-(3-bromophenyl)-7-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(3-bromophenyl)-7-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 387.67 g/mol, XLogP of 4.75, 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-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 5214596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).