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

C19H19BrN4O — CID 135764292

IUPAC(5R,7R)-5-(4-bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccc([C@H]2C[C@H](c3ccc(Br)cc3)Nc3ncnn32)cc1
InChIInChI=1S/C19H19BrN4O/c1-2-25-16-9-5-14(6-10-16)18-11-17(13-3-7-15(20)8-4-13)23-19-21-12-22-24(18)19/h3-10,12,17-18H,2,11H2,1H3,(H,21,22,23)/t17-,18-/m1/s1
InChIKeyMRCAEFRQWYSUSR-QZTJIDSGSA-N
MW399.29 g/mol
LogP4.59
Rot. Bonds4

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

(5R,7R)-5-(4-bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 135764292) has the molecular formula C19H19BrN4O and a molecular weight of 399.29 g/mol. Its IUPAC name is (5R,7R)-5-(4-bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5R,7R)-5-(4-bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID135764292
Molecular FormulaC19H19BrN4O
Molecular Weight399.29 g/mol
Exact Mass398.07
IUPAC Name(5R,7R)-5-(4-bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccc([C@H]2C[C@H](c3ccc(Br)cc3)Nc3ncnn32)cc1
InChIInChI=1S/C19H19BrN4O/c1-2-25-16-9-5-14(6-10-16)18-11-17(13-3-7-15(20)8-4-13)23-19-21-12-22-24(18)19/h3-10,12,17-18H,2,11H2,1H3,(H,21,22,23)/t17-,18-/m1/s1
InChIKeyMRCAEFRQWYSUSR-QZTJIDSGSA-N
XLogP4.59
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,7S)-5-(4-ethoxyphenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 934771
(5R,7R)-5,7-bis(4-bromophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136688827
(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
(5S,7S)-7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136688850
7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4143815
(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
(5S,7R)-5-(4-ethoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2007021
(5R,7S)-7-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1304001
(5R,7R)-5-(4-ethoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2007020
(5S,7S)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 758380
(5S,7S)-5-(4-bromophenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135827768

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-5-(4-bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (5R,7R)-5-(4-bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 135764292) is (5R,7R)-5-(4-bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5R,7R)-5-(4-bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5R,7R)-5-(4-bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is CCOc1ccc([C@H]2C[C@H](c3ccc(Br)cc3)Nc3ncnn32)cc1.
What is the InChIKey of (5R,7R)-5-(4-bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is MRCAEFRQWYSUSR-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H19BrN4O/c1-2-25-16-9-5-14(6-10-16)18-11-17(13-3-7-15(20)8-4-13)23-19-21-12-22-24(18)19/h3-10,12,17-18H,2,11H2,1H3,(H,21,22,23)/t17-,18-/m1/s1.
What are the key properties of (5R,7R)-5-(4-bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5R,7R)-5-(4-bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 399.29 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-5-(4-bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 135764292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).