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

C23H16BrFN4 — CID 75663055

IUPAC5-(4-bromophenyl)-7-(2-fluorophenyl)-2-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccccc1C1CC(c2ccc(Br)cc2)=Nc2nc(-c3ccccc3)nn21
InChIInChI=1S/C23H16BrFN4/c24-17-12-10-15(11-13-17)20-14-21(18-8-4-5-9-19(18)25)29-23(26-20)27-22(28-29)16-6-2-1-3-7-16/h1-13,21H,14H2
InChIKeyHRNJXBVDHLWJPX-UHFFFAOYSA-N
MW447.31 g/mol
LogP5.96
Rot. Bonds3

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

5-(4-bromophenyl)-7-(2-fluorophenyl)-2-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 75663055) has the molecular formula C23H16BrFN4 and a molecular weight of 447.31 g/mol. Its IUPAC name is 5-(4-bromophenyl)-7-(2-fluorophenyl)-2-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-bromophenyl)-7-(2-fluorophenyl)-2-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID75663055
Molecular FormulaC23H16BrFN4
Molecular Weight447.31 g/mol
Exact Mass446.05
IUPAC Name5-(4-bromophenyl)-7-(2-fluorophenyl)-2-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccccc1C1CC(c2ccc(Br)cc2)=Nc2nc(-c3ccccc3)nn21
InChIInChI=1S/C23H16BrFN4/c24-17-12-10-15(11-13-17)20-14-21(18-8-4-5-9-19(18)25)29-23(26-20)27-22(28-29)16-6-2-1-3-7-16/h1-13,21H,14H2
InChIKeyHRNJXBVDHLWJPX-UHFFFAOYSA-N
XLogP5.96
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.31
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(7S)-5-(4-bromophenyl)-7-(2-fluorophenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136815743
2-[5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
CID 4320040
2-[(3R)-5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
CID 98121629
5-(4-bromophenyl)-7-(2-chlorophenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 75637505
6-bromo-2-[5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 5049462
2-(4-chlorophenyl)-3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazole
CID 3142841
(3S)-3-(4-bromophenyl)-2-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazole
CID 7453348
N-[7-(2-chlorophenyl)-5-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide
CID 75650381
4-[(3S)-3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6945845
2-(4-bromophenyl)-5-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3492858
7-(2-methoxyphenyl)-5-phenyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 75663939
(7aR)-6-(4-bromophenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one
CID 51567684

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-7-(2-fluorophenyl)-2-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-bromophenyl)-7-(2-fluorophenyl)-2-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 75663055) is 5-(4-bromophenyl)-7-(2-fluorophenyl)-2-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-bromophenyl)-7-(2-fluorophenyl)-2-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-bromophenyl)-7-(2-fluorophenyl)-2-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is Fc1ccccc1C1CC(c2ccc(Br)cc2)=Nc2nc(-c3ccccc3)nn21.
What is the InChIKey of 5-(4-bromophenyl)-7-(2-fluorophenyl)-2-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is HRNJXBVDHLWJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrFN4/c24-17-12-10-15(11-13-17)20-14-21(18-8-4-5-9-19(18)25)29-23(26-20)27-22(28-29)16-6-2-1-3-7-16/h1-13,21H,14H2.
What are the key properties of 5-(4-bromophenyl)-7-(2-fluorophenyl)-2-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(4-bromophenyl)-7-(2-fluorophenyl)-2-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 447.31 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-7-(2-fluorophenyl)-2-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 75663055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).