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

C17H12BrFN4 — CID 4278179

IUPAC7-(4-bromophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccc(C2=CC(c3ccc(Br)cc3)n3ncnc3N2)cc1
InChIInChI=1S/C17H12BrFN4/c18-13-5-1-12(2-6-13)16-9-15(11-3-7-14(19)8-4-11)22-17-20-10-21-23(16)17/h1-10,16H,(H,20,21,22)
InChIKeyFPVQMASDXNSTPU-UHFFFAOYSA-N
MW371.21 g/mol
LogP4.24
Rot. Bonds2

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

7-(4-bromophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 4278179) has the molecular formula C17H12BrFN4 and a molecular weight of 371.21 g/mol. Its IUPAC name is 7-(4-bromophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(4-bromophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID4278179
Molecular FormulaC17H12BrFN4
Molecular Weight371.21 g/mol
Exact Mass370.02
IUPAC Name7-(4-bromophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccc(C2=CC(c3ccc(Br)cc3)n3ncnc3N2)cc1
InChIInChI=1S/C17H12BrFN4/c18-13-5-1-12(2-6-13)16-9-15(11-3-7-14(19)8-4-11)22-17-20-10-21-23(16)17/h1-10,16H,(H,20,21,22)
InChIKeyFPVQMASDXNSTPU-UHFFFAOYSA-N
XLogP4.24
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3794493
(7S)-7-(4-fluorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2036282
5-(4-bromophenyl)-7-(3-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3319897
4-[5-(4-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
CID 2920337
4-[(7S)-5-(4-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
CID 1325889
(7S)-5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1494660
(7R)-5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1494659
5-(4-fluorophenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3661532
(7S)-5-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136852472
5-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2921198
(7R)-7-(3-bromo-4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736404
5-(1,3-benzodioxol-5-yl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3564754

Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(4-bromophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 4278179) is 7-(4-bromophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(4-bromophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(4-bromophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is Fc1ccc(C2=CC(c3ccc(Br)cc3)n3ncnc3N2)cc1.
What is the InChIKey of 7-(4-bromophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is FPVQMASDXNSTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN4/c18-13-5-1-12(2-6-13)16-9-15(11-3-7-14(19)8-4-11)22-17-20-10-21-23(16)17/h1-10,16H,(H,20,21,22).
What are the key properties of 7-(4-bromophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(4-bromophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 371.21 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4278179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).