(7R)-7-(5-bromo-2-fluorophenyl)-5-(3-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C17H11Br2FN4 — CID 136824903

IUPAC(7R)-7-(5-bromo-2-fluorophenyl)-5-(3-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccc(Br)cc1[C@H]1C=C(c2cccc(Br)c2)Nc2ncnn21
InChIInChI=1S/C17H11Br2FN4/c18-11-3-1-2-10(6-11)15-8-16(24-17(23-15)21-9-22-24)13-7-12(19)4-5-14(13)20/h1-9,16H,(H,21,22,23)/t16-/m1/s1
InChIKeyTXLRFSHFGKEVNL-MRXNPFEDSA-N
MW450.11 g/mol
LogP5.00
Rot. Bonds2

About (7R)-7-(5-bromo-2-fluorophenyl)-5-(3-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

(7R)-7-(5-bromo-2-fluorophenyl)-5-(3-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136824903) has the molecular formula C17H11Br2FN4 and a molecular weight of 450.11 g/mol. Its IUPAC name is (7R)-7-(5-bromo-2-fluorophenyl)-5-(3-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7R)-7-(5-bromo-2-fluorophenyl)-5-(3-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136824903
Molecular FormulaC17H11Br2FN4
Molecular Weight450.11 g/mol
Exact Mass447.93
IUPAC Name(7R)-7-(5-bromo-2-fluorophenyl)-5-(3-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccc(Br)cc1[C@H]1C=C(c2cccc(Br)c2)Nc2ncnn21
InChIInChI=1S/C17H11Br2FN4/c18-11-3-1-2-10(6-11)15-8-16(24-17(23-15)21-9-22-24)13-7-12(19)4-5-14(13)20/h1-9,16H,(H,21,22,23)/t16-/m1/s1
InChIKeyTXLRFSHFGKEVNL-MRXNPFEDSA-N
XLogP5.00
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.11
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-bromophenyl)-7-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5214596
(7R)-7-(5-bromo-2-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736317
(4S)-4-(5-bromo-2-fluorophenyl)-2-(3-bromophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136824895
(7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736570
5-(4-bromophenyl)-7-(3-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3319897
7-(2-fluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2967400
(7R)-7-(2,4-dichlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 708822
(7R)-7-(3-bromophenyl)-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2028072
(7R)-5-(3,4-difluorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 137168660
7-(4-bromophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4278179
(7S)-7-(2-fluorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736441
7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 4199077

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(5-bromo-2-fluorophenyl)-5-(3-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (7R)-7-(5-bromo-2-fluorophenyl)-5-(3-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136824903) is (7R)-7-(5-bromo-2-fluorophenyl)-5-(3-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7R)-7-(5-bromo-2-fluorophenyl)-5-(3-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (7R)-7-(5-bromo-2-fluorophenyl)-5-(3-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is Fc1ccc(Br)cc1[C@H]1C=C(c2cccc(Br)c2)Nc2ncnn21.
What is the InChIKey of (7R)-7-(5-bromo-2-fluorophenyl)-5-(3-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is TXLRFSHFGKEVNL-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H11Br2FN4/c18-11-3-1-2-10(6-11)15-8-16(24-17(23-15)21-9-22-24)13-7-12(19)4-5-14(13)20/h1-9,16H,(H,21,22,23)/t16-/m1/s1.
What are the key properties of (7R)-7-(5-bromo-2-fluorophenyl)-5-(3-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(7R)-7-(5-bromo-2-fluorophenyl)-5-(3-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 450.11 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(5-bromo-2-fluorophenyl)-5-(3-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136824903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).