(5S,7R)-5-(4-bromophenyl)-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C20H21BrN4 — CID 1304268

IUPAC(5S,7R)-5-(4-bromophenyl)-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCC(C)c1ccc([C@H]2C[C@@H](c3ccc(Br)cc3)Nc3ncnn32)cc1
InChIInChI=1S/C20H21BrN4/c1-13(2)14-3-5-16(6-4-14)19-11-18(15-7-9-17(21)10-8-15)24-20-22-12-23-25(19)20/h3-10,12-13,18-19H,11H2,1-2H3,(H,22,23,24)/t18-,19+/m0/s1
InChIKeyCJHBYQHSQFDMDI-RBUKOAKNSA-N
MW397.32 g/mol
LogP5.31
Rot. Bonds3

About (5S,7R)-5-(4-bromophenyl)-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

(5S,7R)-5-(4-bromophenyl)-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 1304268) has the molecular formula C20H21BrN4 and a molecular weight of 397.32 g/mol. Its IUPAC name is (5S,7R)-5-(4-bromophenyl)-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5S,7R)-5-(4-bromophenyl)-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID1304268
Molecular FormulaC20H21BrN4
Molecular Weight397.32 g/mol
Exact Mass396.09
IUPAC Name(5S,7R)-5-(4-bromophenyl)-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCC(C)c1ccc([C@H]2C[C@@H](c3ccc(Br)cc3)Nc3ncnn32)cc1
InChIInChI=1S/C20H21BrN4/c1-13(2)14-3-5-16(6-4-14)19-11-18(15-7-9-17(21)10-8-15)24-20-22-12-23-25(19)20/h3-10,12-13,18-19H,11H2,1-2H3,(H,22,23,24)/t18-,19+/m0/s1
InChIKeyCJHBYQHSQFDMDI-RBUKOAKNSA-N
XLogP5.31
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.32
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,7R)-5,7-bis(4-bromophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136688827
(5R,7R)-7-(4-methylphenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136785450
7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4143815
(5S,7S)-7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136688850
(5R,7S)-5-(4-bromophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136688798
(5R,7S)-5-(4-bromophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2041146
(5R,7R)-5-(4-bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135764292
5,7-bis(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3683958
(5R,7S)-5-(4-bromophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136785436
(5R,7S)-5-(4-bromophenyl)-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 1290077
(5S,7S)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 758380
(5R,7R)-7-(3-nitrophenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136668124

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5-(4-bromophenyl)-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (5S,7R)-5-(4-bromophenyl)-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 1304268) is (5S,7R)-5-(4-bromophenyl)-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5S,7R)-5-(4-bromophenyl)-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5S,7R)-5-(4-bromophenyl)-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is CC(C)c1ccc([C@H]2C[C@@H](c3ccc(Br)cc3)Nc3ncnn32)cc1.
What is the InChIKey of (5S,7R)-5-(4-bromophenyl)-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is CJHBYQHSQFDMDI-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H21BrN4/c1-13(2)14-3-5-16(6-4-14)19-11-18(15-7-9-17(21)10-8-15)24-20-22-12-23-25(19)20/h3-10,12-13,18-19H,11H2,1-2H3,(H,22,23,24)/t18-,19+/m0/s1.
What are the key properties of (5S,7R)-5-(4-bromophenyl)-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5S,7R)-5-(4-bromophenyl)-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 397.32 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-5-(4-bromophenyl)-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 1304268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).