2-[7-(4-bromophenyl)-3,8-dioxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3,4-dimethylphenyl)acetamide

C21H18BrN5O3 — CID 16875951

IUPAC2-[7-(4-bromophenyl)-3,8-dioxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2nc3c(=O)n(-c4ccc(Br)cc4)ccn3c2=O)cc1C
InChIInChI=1S/C21H18BrN5O3/c1-13-3-6-16(11-14(13)2)23-18(28)12-27-21(30)26-10-9-25(20(29)19(26)24-27)17-7-4-15(22)5-8-17/h3-11H,12H2,1-2H3,(H,23,28)
InChIKeySUADAHILVJDOFK-UHFFFAOYSA-N
MW468.31 g/mol
LogP2.66
Rot. Bonds4

About 2-[7-(4-bromophenyl)-3,8-dioxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3,4-dimethylphenyl)acetamide

2-[7-(4-bromophenyl)-3,8-dioxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 16875951) has the molecular formula C21H18BrN5O3 and a molecular weight of 468.31 g/mol. Its IUPAC name is 2-[7-(4-bromophenyl)-3,8-dioxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[7-(4-bromophenyl)-3,8-dioxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3,4-dimethylphenyl)acetamide
PubChem CID16875951
Molecular FormulaC21H18BrN5O3
Molecular Weight468.31 g/mol
Exact Mass467.06
IUPAC Name2-[7-(4-bromophenyl)-3,8-dioxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2nc3c(=O)n(-c4ccc(Br)cc4)ccn3c2=O)cc1C
InChIInChI=1S/C21H18BrN5O3/c1-13-3-6-16(11-14(13)2)23-18(28)12-27-21(30)26-10-9-25(20(29)19(26)24-27)17-7-4-15(22)5-8-17/h3-11H,12H2,1-2H3,(H,23,28)
InChIKeySUADAHILVJDOFK-UHFFFAOYSA-N
XLogP2.66
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-bromophenyl)-3,8-dioxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[7-(4-bromophenyl)-3,8-dioxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3,4-dimethylphenyl)acetamide (CID 16875951) is 2-[7-(4-bromophenyl)-3,8-dioxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[7-(4-bromophenyl)-3,8-dioxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[7-(4-bromophenyl)-3,8-dioxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)Cn2nc3c(=O)n(-c4ccc(Br)cc4)ccn3c2=O)cc1C.
What is the InChIKey of 2-[7-(4-bromophenyl)-3,8-dioxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is SUADAHILVJDOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5O3/c1-13-3-6-16(11-14(13)2)23-18(28)12-27-21(30)26-10-9-25(20(29)19(26)24-27)17-7-4-15(22)5-8-17/h3-11H,12H2,1-2H3,(H,23,28).
What are the key properties of 2-[7-(4-bromophenyl)-3,8-dioxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3,4-dimethylphenyl)acetamide?
2-[7-(4-bromophenyl)-3,8-dioxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 468.31 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-bromophenyl)-3,8-dioxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 16875951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).