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

C17H11Br2FN4 — CID 3622378

IUPAC7-(5-bromo-2-fluorophenyl)-5-(4-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccc(Br)cc1C1C=C(c2ccc(Br)cc2)Nc2ncnn21
InChIInChI=1S/C17H11Br2FN4/c18-11-3-1-10(2-4-11)15-8-16(24-17(23-15)21-9-22-24)13-7-12(19)5-6-14(13)20/h1-9,16H,(H,21,22,23)
InChIKeyFEAZABUGTHFEJX-UHFFFAOYSA-N
MW450.11 g/mol
LogP5.00
Rot. Bonds2

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

7-(5-bromo-2-fluorophenyl)-5-(4-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3622378) has the molecular formula C17H11Br2FN4 and a molecular weight of 450.11 g/mol. Its IUPAC name is 7-(5-bromo-2-fluorophenyl)-5-(4-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(5-bromo-2-fluorophenyl)-5-(4-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3622378
Molecular FormulaC17H11Br2FN4
Molecular Weight450.11 g/mol
Exact Mass447.93
IUPAC Name7-(5-bromo-2-fluorophenyl)-5-(4-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccc(Br)cc1C1C=C(c2ccc(Br)cc2)Nc2ncnn21
InChIInChI=1S/C17H11Br2FN4/c18-11-3-1-10(2-4-11)15-8-16(24-17(23-15)21-9-22-24)13-7-12(19)5-6-14(13)20/h1-9,16H,(H,21,22,23)
InChIKeyFEAZABUGTHFEJX-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 7-(5-bromo-2-fluorophenyl)-5-(4-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(5-bromo-2-fluorophenyl)-5-(4-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3622378) is 7-(5-bromo-2-fluorophenyl)-5-(4-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(5-bromo-2-fluorophenyl)-5-(4-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(5-bromo-2-fluorophenyl)-5-(4-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is Fc1ccc(Br)cc1C1C=C(c2ccc(Br)cc2)Nc2ncnn21.
What is the InChIKey of 7-(5-bromo-2-fluorophenyl)-5-(4-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is FEAZABUGTHFEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Br2FN4/c18-11-3-1-10(2-4-11)15-8-16(24-17(23-15)21-9-22-24)13-7-12(19)5-6-14(13)20/h1-9,16H,(H,21,22,23).
What are the key properties of 7-(5-bromo-2-fluorophenyl)-5-(4-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(5-bromo-2-fluorophenyl)-5-(4-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 7-(5-bromo-2-fluorophenyl)-5-(4-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3622378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).