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

C19H16BrFN4 — CID 4615020

IUPAC7-(5-bromo-2-fluorophenyl)-5-(4-ethylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCc1ccc(C2=CC(c3cc(Br)ccc3F)n3ncnc3N2)cc1
InChIInChI=1S/C19H16BrFN4/c1-2-12-3-5-13(6-4-12)17-10-18(25-19(24-17)22-11-23-25)15-9-14(20)7-8-16(15)21/h3-11,18H,2H2,1H3,(H,22,23,24)
InChIKeyFOSVNSLAKJXTLM-UHFFFAOYSA-N
MW399.27 g/mol
LogP4.80
Rot. Bonds3

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

7-(5-bromo-2-fluorophenyl)-5-(4-ethylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 4615020) has the molecular formula C19H16BrFN4 and a molecular weight of 399.27 g/mol. Its IUPAC name is 7-(5-bromo-2-fluorophenyl)-5-(4-ethylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(5-bromo-2-fluorophenyl)-5-(4-ethylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID4615020
Molecular FormulaC19H16BrFN4
Molecular Weight399.27 g/mol
Exact Mass398.05
IUPAC Name7-(5-bromo-2-fluorophenyl)-5-(4-ethylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCc1ccc(C2=CC(c3cc(Br)ccc3F)n3ncnc3N2)cc1
InChIInChI=1S/C19H16BrFN4/c1-2-12-3-5-13(6-4-12)17-10-18(25-19(24-17)22-11-23-25)15-9-14(20)7-8-16(15)21/h3-11,18H,2H2,1H3,(H,22,23,24)
InChIKeyFOSVNSLAKJXTLM-UHFFFAOYSA-N
XLogP4.80
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 54.80
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-ethylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(5-bromo-2-fluorophenyl)-5-(4-ethylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 4615020) is 7-(5-bromo-2-fluorophenyl)-5-(4-ethylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(5-bromo-2-fluorophenyl)-5-(4-ethylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(5-bromo-2-fluorophenyl)-5-(4-ethylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is CCc1ccc(C2=CC(c3cc(Br)ccc3F)n3ncnc3N2)cc1.
What is the InChIKey of 7-(5-bromo-2-fluorophenyl)-5-(4-ethylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is FOSVNSLAKJXTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN4/c1-2-12-3-5-13(6-4-12)17-10-18(25-19(24-17)22-11-23-25)15-9-14(20)7-8-16(15)21/h3-11,18H,2H2,1H3,(H,22,23,24).
What are the key properties of 7-(5-bromo-2-fluorophenyl)-5-(4-ethylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(5-bromo-2-fluorophenyl)-5-(4-ethylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 399.27 g/mol, XLogP of 4.80, 3 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-ethylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4615020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).