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

C17H11BrClFN4 — CID 2949732

IUPAC5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1cccc(Cl)c1C1C=C(c2ccc(Br)cc2)Nc2ncnn21
InChIInChI=1S/C17H11BrClFN4/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/h1-9,15H,(H,21,22,23)
InChIKeyJASUPOUQOUJFDT-UHFFFAOYSA-N
MW405.66 g/mol
LogP4.89
Rot. Bonds2

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

5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 2949732) has the molecular formula C17H11BrClFN4 and a molecular weight of 405.66 g/mol. Its IUPAC name is 5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID2949732
Molecular FormulaC17H11BrClFN4
Molecular Weight405.66 g/mol
Exact Mass403.98
IUPAC Name5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1cccc(Cl)c1C1C=C(c2ccc(Br)cc2)Nc2ncnn21
InChIInChI=1S/C17H11BrClFN4/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/h1-9,15H,(H,21,22,23)
InChIKeyJASUPOUQOUJFDT-UHFFFAOYSA-N
XLogP4.89
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.66
LogP ≤ 54.89
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-(2-chloro-6-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 2949732) is 5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is Fc1cccc(Cl)c1C1C=C(c2ccc(Br)cc2)Nc2ncnn21.
What is the InChIKey of 5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is JASUPOUQOUJFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClFN4/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/h1-9,15H,(H,21,22,23).
What are the key properties of 5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 405.66 g/mol, XLogP of 4.89, 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)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2949732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).