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

C19H15BrN4O2 — CID 16813334

IUPAC7-(4-bromophenyl)-2-[(2-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione
SMILESCc1ccccc1Cn1nc2c(=O)n(-c3ccc(Br)cc3)ccn2c1=O
InChIInChI=1S/C19H15BrN4O2/c1-13-4-2-3-5-14(13)12-24-19(26)23-11-10-22(18(25)17(23)21-24)16-8-6-15(20)7-9-16/h2-11H,12H2,1H3
InChIKeyHIQAKMCGZNZWOI-UHFFFAOYSA-N
MW411.26 g/mol
LogP2.77
Rot. Bonds3

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

7-(4-bromophenyl)-2-[(2-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione (PubChem CID 16813334) has the molecular formula C19H15BrN4O2 and a molecular weight of 411.26 g/mol. Its IUPAC name is 7-(4-bromophenyl)-2-[(2-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione.

Molecular Properties

Compound Name7-(4-bromophenyl)-2-[(2-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione
PubChem CID16813334
Molecular FormulaC19H15BrN4O2
Molecular Weight411.26 g/mol
Exact Mass410.04
IUPAC Name7-(4-bromophenyl)-2-[(2-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione
SMILESCc1ccccc1Cn1nc2c(=O)n(-c3ccc(Br)cc3)ccn2c1=O
InChIInChI=1S/C19H15BrN4O2/c1-13-4-2-3-5-14(13)12-24-19(26)23-11-10-22(18(25)17(23)21-24)16-8-6-15(20)7-9-16/h2-11H,12H2,1H3
InChIKeyHIQAKMCGZNZWOI-UHFFFAOYSA-N
XLogP2.77
TPSA61.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 52.77
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-[(2-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione?
The IUPAC name of 7-(4-bromophenyl)-2-[(2-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione (CID 16813334) is 7-(4-bromophenyl)-2-[(2-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione.
What is the SMILES notation for 7-(4-bromophenyl)-2-[(2-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione?
The canonical SMILES for 7-(4-bromophenyl)-2-[(2-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione is Cc1ccccc1Cn1nc2c(=O)n(-c3ccc(Br)cc3)ccn2c1=O.
What is the InChIKey of 7-(4-bromophenyl)-2-[(2-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione?
The InChIKey is HIQAKMCGZNZWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O2/c1-13-4-2-3-5-14(13)12-24-19(26)23-11-10-22(18(25)17(23)21-24)16-8-6-15(20)7-9-16/h2-11H,12H2,1H3.
What are the key properties of 7-(4-bromophenyl)-2-[(2-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione?
7-(4-bromophenyl)-2-[(2-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione has a molecular weight of 411.26 g/mol, XLogP of 2.77, 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-[(2-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione is sourced from PubChem (CID 16813334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).