7-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione

C18H12BrFN4O2 — CID 16813336

IUPAC7-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione
SMILESO=c1c2nn(Cc3ccc(F)cc3)c(=O)n2ccn1-c1ccc(Br)cc1
InChIInChI=1S/C18H12BrFN4O2/c19-13-3-7-15(8-4-13)22-9-10-23-16(17(22)25)21-24(18(23)26)11-12-1-5-14(20)6-2-12/h1-10H,11H2
InChIKeyQLJNCBPRANVZEY-UHFFFAOYSA-N
MW415.22 g/mol
LogP2.60
Rot. Bonds3

About 7-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione

7-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione (PubChem CID 16813336) has the molecular formula C18H12BrFN4O2 and a molecular weight of 415.22 g/mol. Its IUPAC name is 7-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione.

Molecular Properties

Compound Name7-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione
PubChem CID16813336
Molecular FormulaC18H12BrFN4O2
Molecular Weight415.22 g/mol
Exact Mass414.01
IUPAC Name7-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione
SMILESO=c1c2nn(Cc3ccc(F)cc3)c(=O)n2ccn1-c1ccc(Br)cc1
InChIInChI=1S/C18H12BrFN4O2/c19-13-3-7-15(8-4-13)22-9-10-23-16(17(22)25)21-24(18(23)26)11-12-1-5-14(20)6-2-12/h1-10H,11H2
InChIKeyQLJNCBPRANVZEY-UHFFFAOYSA-N
XLogP2.60
TPSA61.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.22
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione?
The IUPAC name of 7-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione (CID 16813336) is 7-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione.
What is the SMILES notation for 7-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione?
The canonical SMILES for 7-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione is O=c1c2nn(Cc3ccc(F)cc3)c(=O)n2ccn1-c1ccc(Br)cc1.
What is the InChIKey of 7-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione?
The InChIKey is QLJNCBPRANVZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrFN4O2/c19-13-3-7-15(8-4-13)22-9-10-23-16(17(22)25)21-24(18(23)26)11-12-1-5-14(20)6-2-12/h1-10H,11H2.
What are the key properties of 7-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione?
7-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione has a molecular weight of 415.22 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione is sourced from PubChem (CID 16813336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).