2-[3,5-dichloro-4-[[5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-6-hydroxy-1,6-dihydropyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C17H14Cl2N6O4 — CID 146279980

IUPAC2-[3,5-dichloro-4-[[5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-6-hydroxy-1,6-dihydropyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILES[2H]C([2H])([2H])C(C1=CC(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)=NNC1O)C([2H])([2H])[2H]
InChIInChI=1S/C17H14Cl2N6O4/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/h3-5,7,15,23,26H,1-2H3,(H,21,27,28)/i1D3,2D3
InChIKeyLDIGFGXFVVVNCE-WFGJKAKNSA-N
MW443.28 g/mol
LogP1.30
Rot. Bonds5

About 2-[3,5-dichloro-4-[[5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-6-hydroxy-1,6-dihydropyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[[5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-6-hydroxy-1,6-dihydropyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 146279980) has the molecular formula C17H14Cl2N6O4 and a molecular weight of 443.28 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-6-hydroxy-1,6-dihydropyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-6-hydroxy-1,6-dihydropyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID146279980
Molecular FormulaC17H14Cl2N6O4
Molecular Weight443.28 g/mol
Exact Mass442.08
IUPAC Name2-[3,5-dichloro-4-[[5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-6-hydroxy-1,6-dihydropyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILES[2H]C([2H])([2H])C(C1=CC(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)=NNC1O)C([2H])([2H])[2H]
InChIInChI=1S/C17H14Cl2N6O4/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/h3-5,7,15,23,26H,1-2H3,(H,21,27,28)/i1D3,2D3
InChIKeyLDIGFGXFVVVNCE-WFGJKAKNSA-N
XLogP1.30
TPSA145.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.28
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[3,5-dichloro-4-[[5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-6-hydroxy-1,6-dihydropyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-6-hydroxy-1,6-dihydropyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[[5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-6-hydroxy-1,6-dihydropyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 146279980) is 2-[3,5-dichloro-4-[[5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-6-hydroxy-1,6-dihydropyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[[5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-6-hydroxy-1,6-dihydropyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[[5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-6-hydroxy-1,6-dihydropyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is [2H]C([2H])([2H])C(C1=CC(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)=NNC1O)C([2H])([2H])[2H].
What is the InChIKey of 2-[3,5-dichloro-4-[[5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-6-hydroxy-1,6-dihydropyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is LDIGFGXFVVVNCE-WFGJKAKNSA-N. The full InChI is InChI=1S/C17H14Cl2N6O4/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/h3-5,7,15,23,26H,1-2H3,(H,21,27,28)/i1D3,2D3.
What are the key properties of 2-[3,5-dichloro-4-[[5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-6-hydroxy-1,6-dihydropyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[[5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-6-hydroxy-1,6-dihydropyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 443.28 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-6-hydroxy-1,6-dihydropyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 146279980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).