2-[3-bromo-5-chloro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C17H12BrClN6O4 — CID 166007594

IUPAC2-[3-bromo-5-chloro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILES[2H]C([2H])([2H])C(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Br)n[nH]c1=O
InChIInChI=1S/C17H12BrClN6O4/c1-7(2)9-5-13(22-23-15(9)26)29-14-10(18)3-8(4-11(14)19)25-17(28)21-16(27)12(6-20)24-25/h3-5,7H,1-2H3,(H,23,26)(H,21,27,28)/i1D3
InChIKeySKRXLRDBVQZDNQ-FIBGUPNXSA-N
MW482.70 g/mol
LogP2.21
Rot. Bonds5

About 2-[3-bromo-5-chloro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3-bromo-5-chloro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 166007594) has the molecular formula C17H12BrClN6O4 and a molecular weight of 482.70 g/mol. Its IUPAC name is 2-[3-bromo-5-chloro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3-bromo-5-chloro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID166007594
Molecular FormulaC17H12BrClN6O4
Molecular Weight482.70 g/mol
Exact Mass481.00
IUPAC Name2-[3-bromo-5-chloro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILES[2H]C([2H])([2H])C(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Br)n[nH]c1=O
InChIInChI=1S/C17H12BrClN6O4/c1-7(2)9-5-13(22-23-15(9)26)29-14-10(18)3-8(4-11(14)19)25-17(28)21-16(27)12(6-20)24-25/h3-5,7H,1-2H3,(H,23,26)(H,21,27,28)/i1D3
InChIKeySKRXLRDBVQZDNQ-FIBGUPNXSA-N
XLogP2.21
TPSA146.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.70
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-bromo-5-chloro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 15981237
2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 153374456
2-[3,5-dichloro-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 91005954
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 15981240
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 59834482
3-(4-amino-2-bromo-6-chlorophenoxy)-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one
CID 156635863
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane
CID 143395663
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-methanimidoyl-1,2,4-triazine-3,5-dione
CID 90077926
2-[3,5-dichloro-4-[[5-[(2R)-3-methylbutan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione
CID 158719464
2-[3,5-dichloro-4-[(5-morpholin-4-yl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 155296057
[3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 25230805
[3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl (2S)-2-(chloroamino)propanoate
CID 89201393

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-chloro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3-bromo-5-chloro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 166007594) is 2-[3-bromo-5-chloro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3-bromo-5-chloro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3-bromo-5-chloro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is [2H]C([2H])([2H])C(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Br)n[nH]c1=O.
What is the InChIKey of 2-[3-bromo-5-chloro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is SKRXLRDBVQZDNQ-FIBGUPNXSA-N. The full InChI is InChI=1S/C17H12BrClN6O4/c1-7(2)9-5-13(22-23-15(9)26)29-14-10(18)3-8(4-11(14)19)25-17(28)21-16(27)12(6-20)24-25/h3-5,7H,1-2H3,(H,23,26)(H,21,27,28)/i1D3.
What are the key properties of 2-[3-bromo-5-chloro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3-bromo-5-chloro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 482.70 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-chloro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 166007594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).