2-[7-(4-bromo-3-methylphenyl)-3,8-dioxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-fluorophenyl)acetamide

C20H17BrFN5O3 — CID 73338696

IUPAC2-[7-(4-bromo-3-methylphenyl)-3,8-dioxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-fluorophenyl)acetamide
SMILESCc1cc(N2C=CN3C(=O)N(CC(=O)Nc4cccc(F)c4)NC3C2=O)ccc1Br
InChIInChI=1S/C20H17BrFN5O3/c1-12-9-15(5-6-16(12)21)25-7-8-26-18(19(25)29)24-27(20(26)30)11-17(28)23-14-4-2-3-13(22)10-14/h2-10,18,24H,11H2,1H3,(H,23,28)
InChIKeyQDPMTQVTKYDXCZ-UHFFFAOYSA-N
MW474.29 g/mol
LogP2.92
Rot. Bonds4

About 2-[7-(4-bromo-3-methylphenyl)-3,8-dioxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-fluorophenyl)acetamide

2-[7-(4-bromo-3-methylphenyl)-3,8-dioxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 73338696) has the molecular formula C20H17BrFN5O3 and a molecular weight of 474.29 g/mol. Its IUPAC name is 2-[7-(4-bromo-3-methylphenyl)-3,8-dioxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[7-(4-bromo-3-methylphenyl)-3,8-dioxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-fluorophenyl)acetamide
PubChem CID73338696
Molecular FormulaC20H17BrFN5O3
Molecular Weight474.29 g/mol
Exact Mass473.05
IUPAC Name2-[7-(4-bromo-3-methylphenyl)-3,8-dioxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-fluorophenyl)acetamide
SMILESCc1cc(N2C=CN3C(=O)N(CC(=O)Nc4cccc(F)c4)NC3C2=O)ccc1Br
InChIInChI=1S/C20H17BrFN5O3/c1-12-9-15(5-6-16(12)21)25-7-8-26-18(19(25)29)24-27(20(26)30)11-17(28)23-14-4-2-3-13(22)10-14/h2-10,18,24H,11H2,1H3,(H,23,28)
InChIKeyQDPMTQVTKYDXCZ-UHFFFAOYSA-N
XLogP2.92
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.29
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[7-(4-bromo-3-methylphenyl)-3,8-dioxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-fluorophenyl)acetamide with MolForge

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Related Compounds

N'-(4-bromo-3-methylphenyl)-N-(3-fluorophenyl)propanediamide
CID 108956592
N-(3-fluorophenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 75552183
3-(4-bromo-3-methylanilino)-N-(3-fluorophenyl)propanamide
CID 109042030
2-(N-acetyl-4-bromo-3-methylanilino)-N-(3-fluorophenyl)acetamide
CID 113178204
2-(5-amino-3-bromo-4-methyl-2-oxo-1-pyridinyl)-N-(3-fluorophenyl)acetamide
CID 104505886
N-(3-fluorophenyl)-2-(3-methyl-2,6-dioxopiperazin-1-yl)acetamide
CID 66075865
2-(4,5-dimethylimidazol-1-yl)-N-(3-fluorophenyl)acetamide
CID 115616714
N-(4-bromo-3-methylphenyl)-2-(3-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxamide
CID 53152926
N-(4-bromo-3-methylphenyl)-2-(4-fluorophenyl)acetamide
CID 4798945
2-[3-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 46809668
N-(4-bromo-3-methylphenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide
CID 110703591
N-(3-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 892331

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-bromo-3-methylphenyl)-3,8-dioxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[7-(4-bromo-3-methylphenyl)-3,8-dioxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-fluorophenyl)acetamide (CID 73338696) is 2-[7-(4-bromo-3-methylphenyl)-3,8-dioxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[7-(4-bromo-3-methylphenyl)-3,8-dioxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[7-(4-bromo-3-methylphenyl)-3,8-dioxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-fluorophenyl)acetamide is Cc1cc(N2C=CN3C(=O)N(CC(=O)Nc4cccc(F)c4)NC3C2=O)ccc1Br.
What is the InChIKey of 2-[7-(4-bromo-3-methylphenyl)-3,8-dioxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is QDPMTQVTKYDXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN5O3/c1-12-9-15(5-6-16(12)21)25-7-8-26-18(19(25)29)24-27(20(26)30)11-17(28)23-14-4-2-3-13(22)10-14/h2-10,18,24H,11H2,1H3,(H,23,28).
What are the key properties of 2-[7-(4-bromo-3-methylphenyl)-3,8-dioxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-fluorophenyl)acetamide?
2-[7-(4-bromo-3-methylphenyl)-3,8-dioxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 474.29 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-bromo-3-methylphenyl)-3,8-dioxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 73338696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).