2-[7-(4-bromophenyl)-3,8-dioxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(2,5-difluorophenyl)acetamide

C19H12BrF2N5O3 — CID 16875959

IUPAC2-[7-(4-bromophenyl)-3,8-dioxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(2,5-difluorophenyl)acetamide
SMILESO=C(Cn1nc2c(=O)n(-c3ccc(Br)cc3)ccn2c1=O)Nc1cc(F)ccc1F
InChIInChI=1S/C19H12BrF2N5O3/c20-11-1-4-13(5-2-11)25-7-8-26-17(18(25)29)24-27(19(26)30)10-16(28)23-15-9-12(21)3-6-14(15)22/h1-9H,10H2,(H,23,28)
InChIKeyVFYSOLGHCMTYKM-UHFFFAOYSA-N
MW476.24 g/mol
LogP2.33
Rot. Bonds4

About 2-[7-(4-bromophenyl)-3,8-dioxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(2,5-difluorophenyl)acetamide

2-[7-(4-bromophenyl)-3,8-dioxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(2,5-difluorophenyl)acetamide (PubChem CID 16875959) has the molecular formula C19H12BrF2N5O3 and a molecular weight of 476.24 g/mol. Its IUPAC name is 2-[7-(4-bromophenyl)-3,8-dioxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(2,5-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[7-(4-bromophenyl)-3,8-dioxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(2,5-difluorophenyl)acetamide
PubChem CID16875959
Molecular FormulaC19H12BrF2N5O3
Molecular Weight476.24 g/mol
Exact Mass475.01
IUPAC Name2-[7-(4-bromophenyl)-3,8-dioxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(2,5-difluorophenyl)acetamide
SMILESO=C(Cn1nc2c(=O)n(-c3ccc(Br)cc3)ccn2c1=O)Nc1cc(F)ccc1F
InChIInChI=1S/C19H12BrF2N5O3/c20-11-1-4-13(5-2-11)25-7-8-26-17(18(25)29)24-27(19(26)30)10-16(28)23-15-9-12(21)3-6-14(15)22/h1-9H,10H2,(H,23,28)
InChIKeyVFYSOLGHCMTYKM-UHFFFAOYSA-N
XLogP2.33
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.24
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[7-(4-bromophenyl)-3,8-dioxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 16875951
7-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione
CID 16813336
2-[8-[cyclohexyl(methyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(2,5-difluorophenyl)acetamide
CID 53142445
N-(2,5-difluorophenyl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 51364860
N-(2,5-difluorophenyl)-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetamide
CID 46858972
2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]-N-(2,5-difluorophenyl)acetamide
CID 55875562
2-(7-chloro-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(2,5-difluorophenyl)acetamide
CID 50768885
N-(2,5-difluorophenyl)-2-[1,5-dioxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide
CID 50768813
4-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(2,5-difluorophenyl)butanamide
CID 16884849
N-(2,4-difluorophenyl)-2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 53142388
N-(5-fluoro-2-methylphenyl)-2-(3-oxo-8-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide
CID 53142428
2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide
CID 46923313

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-(2,5-difluorophenyl)acetamide?
The IUPAC name of 2-[7-(4-bromophenyl)-3,8-dioxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(2,5-difluorophenyl)acetamide (CID 16875959) is 2-[7-(4-bromophenyl)-3,8-dioxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(2,5-difluorophenyl)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-(2,5-difluorophenyl)acetamide?
The canonical SMILES for 2-[7-(4-bromophenyl)-3,8-dioxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(2,5-difluorophenyl)acetamide is O=C(Cn1nc2c(=O)n(-c3ccc(Br)cc3)ccn2c1=O)Nc1cc(F)ccc1F.
What is the InChIKey of 2-[7-(4-bromophenyl)-3,8-dioxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(2,5-difluorophenyl)acetamide?
The InChIKey is VFYSOLGHCMTYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrF2N5O3/c20-11-1-4-13(5-2-11)25-7-8-26-17(18(25)29)24-27(19(26)30)10-16(28)23-15-9-12(21)3-6-14(15)22/h1-9H,10H2,(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-(2,5-difluorophenyl)acetamide?
2-[7-(4-bromophenyl)-3,8-dioxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(2,5-difluorophenyl)acetamide has a molecular weight of 476.24 g/mol, XLogP of 2.33, 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-(2,5-difluorophenyl)acetamide is sourced from PubChem (CID 16875959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).