2-[3,5-dichloro-4-[(4-deuterio-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[(7S)-7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[(7R)-7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[(6-oxo-5-propan-2-yl-1H-1,2,4-triazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-1,2,4-triazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(4-fluoro-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-1,2,4-triazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C118H80Cl14FN45O28 — CID 159363846

IUPAC2-[3,5-dichloro-4-[(4-deuterio-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[(7S)-7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[(7R)-7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[(6-oxo-5-propan-2-yl-1H-1,2,4-triazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-1,2,4-triazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(4-fluoro-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-1,2,4-triazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC(C)c1c(F)c(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O.CC(C)c1nc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O.[2H]c1c(Cl)c(Oc2n[nH]c(=O)c(C(C)C([2H])([2H])[2H])n2)c(Cl)c([2H])c1-n1nc(C#N)c(=O)[nH]c1=O.[2H]c1c(Cl)c(Oc2n[nH]c(=O)c(C(C)C)n2)c(Cl)c([2H])c1-n1nc(C#N)c(=O)[nH]c1=O.[2H]c1c(Cl)c(Oc2n[nH]c(=O)c3c2CC[C@@H]3C)c(Cl)c([2H])c1-n1nc(C#N)c(=O)[nH]c1=O.[2H]c1c(Cl)c(Oc2n[nH]c(=O)c3c2CC[C@H]3C)c(Cl)c([2H])c1-n1nc(C#N)c(=O)[nH]c1=O.[2H]c1c(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c(=O)c1C(C)C
InChIInChI=1S/2C18H12Cl2N6O4.C17H11Cl2FN6O4.C17H12Cl2N6O4.3C16H11Cl2N7O4/c2*1-7-2-3-9-13(7)16(28)23-24-17(9)30-14-10(19)4-8(5-11(14)20)26-18(29)22-15(27)12(6-21)25-26;1-6(2)11-12(20)16(24-23-15(11)28)30-13-8(18)3-7(4-9(13)19)26-17(29)22-14(27)10(5-21)25-26;1-7(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;3*1-6(2)11-14(27)22-23-15(20-11)29-12-8(17)3-7(4-9(12)18)25-16(28)21-13(26)10(5-19)24-25/h2*4-5,7H,2-3H2,1H3,(H,23,28)(H,22,27,29);3-4,6H,1-2H3,(H,23,28)(H,22,27,29);3-5,7H,1-2H3,(H,23,26)(H,21,27,28);3*3-4,6H,1-2H3,(H,22,27)(H,21,26,28)/t2*7-;;;;;/m10...../s1/i2*4D,5D;;5D;1D3,3D,4D;3D,4D;
InChIKeyLIWKHZVGEKBRAI-PRKFIJFPSA-N
MW3103.64 g/mol
LogP12.86
Rot. Bonds27

About 2-[3,5-dichloro-4-[(4-deuterio-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[(7S)-7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[(7R)-7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[(6-oxo-5-propan-2-yl-1H-1,2,4-triazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-1,2,4-triazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(4-fluoro-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-1,2,4-triazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[(4-deuterio-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[(7S)-7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[(7R)-7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[(6-oxo-5-propan-2-yl-1H-1,2,4-triazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-1,2,4-triazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(4-fluoro-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-1,2,4-triazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 159363846) has the molecular formula C118H80Cl14FN45O28 and a molecular weight of 3103.64 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(4-deuterio-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[(7S)-7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[(7R)-7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[(6-oxo-5-propan-2-yl-1H-1,2,4-triazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-1,2,4-triazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(4-fluoro-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-1,2,4-triazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(4-deuterio-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[(7S)-7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[(7R)-7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[(6-oxo-5-propan-2-yl-1H-1,2,4-triazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-1,2,4-triazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(4-fluoro-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-1,2,4-triazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID159363846
Molecular FormulaC118H80Cl14FN45O28
Molecular Weight3103.64 g/mol
Exact Mass3095.26
IUPAC Name2-[3,5-dichloro-4-[(4-deuterio-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[(7S)-7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[(7R)-7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[(6-oxo-5-propan-2-yl-1H-1,2,4-triazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-1,2,4-triazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(4-fluoro-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-1,2,4-triazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC(C)c1c(F)c(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O.CC(C)c1nc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O.[2H]c1c(Cl)c(Oc2n[nH]c(=O)c(C(C)C([2H])([2H])[2H])n2)c(Cl)c([2H])c1-n1nc(C#N)c(=O)[nH]c1=O.[2H]c1c(Cl)c(Oc2n[nH]c(=O)c(C(C)C)n2)c(Cl)c([2H])c1-n1nc(C#N)c(=O)[nH]c1=O.[2H]c1c(Cl)c(Oc2n[nH]c(=O)c3c2CC[C@@H]3C)c(Cl)c([2H])c1-n1nc(C#N)c(=O)[nH]c1=O.[2H]c1c(Cl)c(Oc2n[nH]c(=O)c3c2CC[C@H]3C)c(Cl)c([2H])c1-n1nc(C#N)c(=O)[nH]c1=O.[2H]c1c(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c(=O)c1C(C)C
InChIInChI=1S/2C18H12Cl2N6O4.C17H11Cl2FN6O4.C17H12Cl2N6O4.3C16H11Cl2N7O4/c2*1-7-2-3-9-13(7)16(28)23-24-17(9)30-14-10(19)4-8(5-11(14)20)26-18(29)22-15(27)12(6-21)25-26;1-6(2)11-12(20)16(24-23-15(11)28)30-13-8(18)3-7(4-9(13)19)26-17(29)22-14(27)10(5-21)25-26;1-7(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;3*1-6(2)11-14(27)22-23-15(20-11)29-12-8(17)3-7(4-9(12)18)25-16(28)21-13(26)10(5-19)24-25/h2*4-5,7H,2-3H2,1H3,(H,23,28)(H,22,27,29);3-4,6H,1-2H3,(H,23,28)(H,22,27,29);3-5,7H,1-2H3,(H,23,26)(H,21,27,28);3*3-4,6H,1-2H3,(H,22,27)(H,21,26,28)/t2*7-;;;;;/m10...../s1/i2*4D,5D;;5D;1D3,3D,4D;3D,4D;
InChIKeyLIWKHZVGEKBRAI-PRKFIJFPSA-N
XLogP12.86
TPSA1064.31 Ų
H-Bond Donors14
H-Bond Acceptors59
Rotatable Bonds27
Heavy Atoms206
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003103.64
LogP ≤ 512.86
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1059

Analyze 2-[3,5-dichloro-4-[(4-deuterio-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[(7S)-7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[(7R)-7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[(6-oxo-5-propan-2-yl-1H-1,2,4-triazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-1,2,4-triazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(4-fluoro-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-1,2,4-triazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(4-deuterio-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[(7S)-7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[(7R)-7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[(6-oxo-5-propan-2-yl-1H-1,2,4-triazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-1,2,4-triazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(4-fluoro-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-1,2,4-triazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[(4-deuterio-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[(7S)-7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[(7R)-7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[(6-oxo-5-propan-2-yl-1H-1,2,4-triazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-1,2,4-triazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(4-fluoro-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-1,2,4-triazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 159363846) is 2-[3,5-dichloro-4-[(4-deuterio-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[(7S)-7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[(7R)-7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[(6-oxo-5-propan-2-yl-1H-1,2,4-triazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-1,2,4-triazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(4-fluoro-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-1,2,4-triazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[(4-deuterio-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[(7S)-7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[(7R)-7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[(6-oxo-5-propan-2-yl-1H-1,2,4-triazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-1,2,4-triazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(4-fluoro-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-1,2,4-triazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[(4-deuterio-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[(7S)-7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[(7R)-7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[(6-oxo-5-propan-2-yl-1H-1,2,4-triazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-1,2,4-triazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(4-fluoro-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-1,2,4-triazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is CC(C)c1c(F)c(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O.CC(C)c1nc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O.[2H]c1c(Cl)c(Oc2n[nH]c(=O)c(C(C)C([2H])([2H])[2H])n2)c(Cl)c([2H])c1-n1nc(C#N)c(=O)[nH]c1=O.[2H]c1c(Cl)c(Oc2n[nH]c(=O)c(C(C)C)n2)c(Cl)c([2H])c1-n1nc(C#N)c(=O)[nH]c1=O.[2H]c1c(Cl)c(Oc2n[nH]c(=O)c3c2CC[C@@H]3C)c(Cl)c([2H])c1-n1nc(C#N)c(=O)[nH]c1=O.[2H]c1c(Cl)c(Oc2n[nH]c(=O)c3c2CC[C@H]3C)c(Cl)c([2H])c1-n1nc(C#N)c(=O)[nH]c1=O.[2H]c1c(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c(=O)c1C(C)C.
What is the InChIKey of 2-[3,5-dichloro-4-[(4-deuterio-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[(7S)-7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[(7R)-7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[(6-oxo-5-propan-2-yl-1H-1,2,4-triazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-1,2,4-triazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(4-fluoro-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-1,2,4-triazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is LIWKHZVGEKBRAI-PRKFIJFPSA-N. The full InChI is InChI=1S/2C18H12Cl2N6O4.C17H11Cl2FN6O4.C17H12Cl2N6O4.3C16H11Cl2N7O4/c2*1-7-2-3-9-13(7)16(28)23-24-17(9)30-14-10(19)4-8(5-11(14)20)26-18(29)22-15(27)12(6-21)25-26;1-6(2)11-12(20)16(24-23-15(11)28)30-13-8(18)3-7(4-9(13)19)26-17(29)22-14(27)10(5-21)25-26;1-7(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;3*1-6(2)11-14(27)22-23-15(20-11)29-12-8(17)3-7(4-9(12)18)25-16(28)21-13(26)10(5-19)24-25/h2*4-5,7H,2-3H2,1H3,(H,23,28)(H,22,27,29);3-4,6H,1-2H3,(H,23,28)(H,22,27,29);3-5,7H,1-2H3,(H,23,26)(H,21,27,28);3*3-4,6H,1-2H3,(H,22,27)(H,21,26,28)/t2*7-;;;;;/m10...../s1/i2*4D,5D;;5D;1D3,3D,4D;3D,4D;.
What are the key properties of 2-[3,5-dichloro-4-[(4-deuterio-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[(7S)-7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[(7R)-7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[(6-oxo-5-propan-2-yl-1H-1,2,4-triazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-1,2,4-triazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(4-fluoro-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-1,2,4-triazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[(4-deuterio-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[(7S)-7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[(7R)-7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[(6-oxo-5-propan-2-yl-1H-1,2,4-triazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-1,2,4-triazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(4-fluoro-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-1,2,4-triazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 3103.64 g/mol, XLogP of 12.86, 27 rotatable bonds, 14 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(4-deuterio-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[(7S)-7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[(7R)-7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[(6-oxo-5-propan-2-yl-1H-1,2,4-triazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2,6-dideuterio-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-1,2,4-triazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(4-fluoro-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-1,2,4-triazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 159363846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).