(7R)-7-(5-bromo-2-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C18H14BrFN4O — CID 136736317

IUPAC(7R)-7-(5-bromo-2-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2=C[C@H](c3cc(Br)ccc3F)n3ncnc3N2)cc1
InChIInChI=1S/C18H14BrFN4O/c1-25-13-5-2-11(3-6-13)16-9-17(24-18(23-16)21-10-22-24)14-8-12(19)4-7-15(14)20/h2-10,17H,1H3,(H,21,22,23)/t17-/m1/s1
InChIKeyFEOPUEXNPHMXSH-QGZVFWFLSA-N
MW401.24 g/mol
LogP4.24
Rot. Bonds3

About (7R)-7-(5-bromo-2-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

(7R)-7-(5-bromo-2-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136736317) has the molecular formula C18H14BrFN4O and a molecular weight of 401.24 g/mol. Its IUPAC name is (7R)-7-(5-bromo-2-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7R)-7-(5-bromo-2-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136736317
Molecular FormulaC18H14BrFN4O
Molecular Weight401.24 g/mol
Exact Mass400.03
IUPAC Name(7R)-7-(5-bromo-2-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2=C[C@H](c3cc(Br)ccc3F)n3ncnc3N2)cc1
InChIInChI=1S/C18H14BrFN4O/c1-25-13-5-2-11(3-6-13)16-9-17(24-18(23-16)21-10-22-24)14-8-12(19)4-7-15(14)20/h2-10,17H,1H3,(H,21,22,23)/t17-/m1/s1
InChIKeyFEOPUEXNPHMXSH-QGZVFWFLSA-N
XLogP4.24
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.24
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(7R)-7-(5-bromo-2-fluorophenyl)-5-(3-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136824903
(7S)-5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1494660
(7R)-5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1494659
(7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736570
(7S)-7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 708866
5-(4-methoxyphenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3382403
(7S)-7-(3-methoxyphenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 951030
(7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136752278
5-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2921198
7-[3-(4-chlorophenoxy)phenyl]-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3990525
7-(4-bromophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4278179
7-(2-fluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2967400

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(5-bromo-2-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (7R)-7-(5-bromo-2-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136736317) is (7R)-7-(5-bromo-2-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7R)-7-(5-bromo-2-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (7R)-7-(5-bromo-2-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(C2=C[C@H](c3cc(Br)ccc3F)n3ncnc3N2)cc1.
What is the InChIKey of (7R)-7-(5-bromo-2-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is FEOPUEXNPHMXSH-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H14BrFN4O/c1-25-13-5-2-11(3-6-13)16-9-17(24-18(23-16)21-10-22-24)14-8-12(19)4-7-15(14)20/h2-10,17H,1H3,(H,21,22,23)/t17-/m1/s1.
What are the key properties of (7R)-7-(5-bromo-2-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(7R)-7-(5-bromo-2-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 401.24 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(5-bromo-2-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136736317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).