(5S,7R)-7-(5-bromo-2-fluorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C17H13BrClFN4 — CID 136667507

IUPAC(5S,7R)-7-(5-bromo-2-fluorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccc(Br)cc1[C@H]1C[C@@H](c2ccc(Cl)cc2)Nc2ncnn21
InChIInChI=1S/C17H13BrClFN4/c18-11-3-6-14(20)13(7-11)16-8-15(10-1-4-12(19)5-2-10)23-17-21-9-22-24(16)17/h1-7,9,15-16H,8H2,(H,21,22,23)/t15-,16+/m0/s1
InChIKeyPDPQORMSNISQHG-JKSUJKDBSA-N
MW407.67 g/mol
LogP4.98
Rot. Bonds2

About (5S,7R)-7-(5-bromo-2-fluorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

(5S,7R)-7-(5-bromo-2-fluorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136667507) has the molecular formula C17H13BrClFN4 and a molecular weight of 407.67 g/mol. Its IUPAC name is (5S,7R)-7-(5-bromo-2-fluorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5S,7R)-7-(5-bromo-2-fluorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136667507
Molecular FormulaC17H13BrClFN4
Molecular Weight407.67 g/mol
Exact Mass406.00
IUPAC Name(5S,7R)-7-(5-bromo-2-fluorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccc(Br)cc1[C@H]1C[C@@H](c2ccc(Cl)cc2)Nc2ncnn21
InChIInChI=1S/C17H13BrClFN4/c18-11-3-6-14(20)13(7-11)16-8-15(10-1-4-12(19)5-2-10)23-17-21-9-22-24(16)17/h1-7,9,15-16H,8H2,(H,21,22,23)/t15-,16+/m0/s1
InChIKeyPDPQORMSNISQHG-JKSUJKDBSA-N
XLogP4.98
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.67
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,7R)-7-(5-bromo-2-fluorophenyl)-5-(4-bromophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136667515
(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
5,7-bis(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3683958
(5R,7R)-5,7-bis(4-bromophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136688827
5-(3-bromophenyl)-7-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 137143098
5-(4-chlorophenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135616474
5-(4-bromophenyl)-7-[3-(4-chlorophenoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135781252
(5R,7R)-5-(4-bromophenyl)-7-[3-(4-chlorophenoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135887492
(5R,7R)-5-(4-chlorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136661195
(5S,7S)-7-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136688842
(5S,7R)-7-(2,4-dichlorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135832746

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-7-(5-bromo-2-fluorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (5S,7R)-7-(5-bromo-2-fluorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136667507) is (5S,7R)-7-(5-bromo-2-fluorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5S,7R)-7-(5-bromo-2-fluorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5S,7R)-7-(5-bromo-2-fluorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Fc1ccc(Br)cc1[C@H]1C[C@@H](c2ccc(Cl)cc2)Nc2ncnn21.
What is the InChIKey of (5S,7R)-7-(5-bromo-2-fluorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is PDPQORMSNISQHG-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H13BrClFN4/c18-11-3-6-14(20)13(7-11)16-8-15(10-1-4-12(19)5-2-10)23-17-21-9-22-24(16)17/h1-7,9,15-16H,8H2,(H,21,22,23)/t15-,16+/m0/s1.
What are the key properties of (5S,7R)-7-(5-bromo-2-fluorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5S,7R)-7-(5-bromo-2-fluorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 407.67 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-7-(5-bromo-2-fluorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136667507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).