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

C23H16BrFN4 — CID 136815743

IUPAC(7S)-5-(4-bromophenyl)-7-(2-fluorophenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccccc1[C@@H]1C=C(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/h1-14,21H,(H,26,27,28)/t21-/m0/s1
InChIKeyFRSUURJUJKHYIR-NRFANRHFSA-N
MW447.31 g/mol
LogP5.90
Rot. Bonds3

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

(7S)-5-(4-bromophenyl)-7-(2-fluorophenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136815743) has the molecular formula C23H16BrFN4 and a molecular weight of 447.31 g/mol. Its IUPAC name is (7S)-5-(4-bromophenyl)-7-(2-fluorophenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7S)-5-(4-bromophenyl)-7-(2-fluorophenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136815743
Molecular FormulaC23H16BrFN4
Molecular Weight447.31 g/mol
Exact Mass446.05
IUPAC Name(7S)-5-(4-bromophenyl)-7-(2-fluorophenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccccc1[C@@H]1C=C(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/h1-14,21H,(H,26,27,28)/t21-/m0/s1
InChIKeyFRSUURJUJKHYIR-NRFANRHFSA-N
XLogP5.90
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.31
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7R)-7-(2-fluorophenyl)-5-(4-iodophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136878366
7-(2,4-dimethylphenyl)-2-phenyl-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135781206
(7S)-5-(4-chlorophenyl)-7-(2-ethoxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136748809
5-(4-bromophenyl)-2-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3752183
7-(2-fluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2967400
(7S)-7-(2-fluorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736441
5-(4-bromophenyl)-7-(2-fluorophenyl)-2-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 75663055
1-[5-(4-bromophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
CID 662550
1-[(7R)-5-(4-bromophenyl)-7-(2-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
CID 1289854
(4S)-4-(4-bromophenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 135682715
7-[2-(difluoromethoxy)phenyl]-2-methyl-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4084374
(7R)-5-(4-bromophenyl)-7-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 136856742

Frequently Asked Questions

What is the IUPAC name of (7S)-5-(4-bromophenyl)-7-(2-fluorophenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (7S)-5-(4-bromophenyl)-7-(2-fluorophenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136815743) is (7S)-5-(4-bromophenyl)-7-(2-fluorophenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7S)-5-(4-bromophenyl)-7-(2-fluorophenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (7S)-5-(4-bromophenyl)-7-(2-fluorophenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is Fc1ccccc1[C@@H]1C=C(c2ccc(Br)cc2)Nc2nc(-c3ccccc3)nn21.
What is the InChIKey of (7S)-5-(4-bromophenyl)-7-(2-fluorophenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is FRSUURJUJKHYIR-NRFANRHFSA-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/h1-14,21H,(H,26,27,28)/t21-/m0/s1.
What are the key properties of (7S)-5-(4-bromophenyl)-7-(2-fluorophenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(7S)-5-(4-bromophenyl)-7-(2-fluorophenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 447.31 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-(4-bromophenyl)-7-(2-fluorophenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136815743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).