2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2-deuterio-4-[[4-deuterio-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-[3,5-dichloro-2,6-dideuterio-4-[[4-deuterio-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-[3,5-dichloro-4-[[5-(1-fluoroethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[5-(2-fluoropropyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trideuterio-2-fluoropropan-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-(1,1,1-trifluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C120H78Cl14F6N42O28 — CID 161269693

IUPAC2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2-deuterio-4-[[4-deuterio-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-[3,5-dichloro-2,6-dideuterio-4-[[4-deuterio-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-[3,5-dichloro-4-[[5-(1-fluoroethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[5-(2-fluoropropyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trideuterio-2-fluoropropan-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-(1,1,1-trifluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC(F)Cc1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O.CC(F)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O.CC(c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O)C(F)(F)F.N#Cc1nn(-c2cc(Cl)c(Oc3cc(C4CCCC4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O.[2H]C([2H])([2H])C(C)(F)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O.[2H]c1c(-n2nc(C#N)c(=O)[nH]c2=O)cc(Cl)c(Oc2n[nH]c(=O)c(C(C)C([2H])([2H])[2H])c2[2H])c1Cl.[2H]c1c(Cl)c(Oc2n[nH]c(=O)c(C(C)C([2H])([2H])[2H])c2[2H])c(Cl)c([2H])c1-n1nc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C19H14Cl2N6O4.C17H9Cl2F3N6O4.2C17H11Cl2FN6O4.2C17H12Cl2N6O4.C16H9Cl2FN6O4/c20-12-5-10(27-19(30)23-18(29)14(8-22)26-27)6-13(21)16(12)31-15-7-11(17(28)25-24-15)9-3-1-2-4-9;1-6(17(20,21)22)8-4-12(25-26-14(8)29)32-13-9(18)2-7(3-10(13)19)28-16(31)24-15(30)11(5-23)27-28;1-17(2,20)8-5-12(23-24-14(8)27)30-13-9(18)3-7(4-10(13)19)26-16(29)22-15(28)11(6-21)25-26;1-7(20)2-8-3-13(23-24-15(8)27)30-14-10(18)4-9(5-11(14)19)26-17(29)22-16(28)12(6-21)25-26;2*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;1-6(19)8-4-12(22-23-14(8)26)29-13-9(17)2-7(3-10(13)18)25-16(28)21-15(27)11(5-20)24-25/h5-7,9H,1-4H2,(H,25,28)(H,23,29,30);2-4,6H,1H3,(H,26,29)(H,24,30,31);3-5H,1-2H3,(H,24,27)(H,22,28,29);3-5,7H,2H2,1H3,(H,24,27)(H,22,28,29);2*3-5,7H,1-2H3,(H,23,26)(H,21,27,28);2-4,6H,1H3,(H,23,26)(H,21,27,28)/i;;1D3;;1D3,3D,4D,5D;1D3,3D,5D;
InChIKeyVDQNDQMPGKHUNQ-KHDVRGCGSA-N
MW3180.63 g/mol
LogP15.53
Rot. Bonds32

About 2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2-deuterio-4-[[4-deuterio-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-[3,5-dichloro-2,6-dideuterio-4-[[4-deuterio-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-[3,5-dichloro-4-[[5-(1-fluoroethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[5-(2-fluoropropyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trideuterio-2-fluoropropan-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-(1,1,1-trifluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2-deuterio-4-[[4-deuterio-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-[3,5-dichloro-2,6-dideuterio-4-[[4-deuterio-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-[3,5-dichloro-4-[[5-(1-fluoroethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[5-(2-fluoropropyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trideuterio-2-fluoropropan-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-(1,1,1-trifluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 161269693) has the molecular formula C120H78Cl14F6N42O28 and a molecular weight of 3180.63 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2-deuterio-4-[[4-deuterio-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-[3,5-dichloro-2,6-dideuterio-4-[[4-deuterio-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-[3,5-dichloro-4-[[5-(1-fluoroethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[5-(2-fluoropropyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trideuterio-2-fluoropropan-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-(1,1,1-trifluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2-deuterio-4-[[4-deuterio-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-[3,5-dichloro-2,6-dideuterio-4-[[4-deuterio-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-[3,5-dichloro-4-[[5-(1-fluoroethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[5-(2-fluoropropyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trideuterio-2-fluoropropan-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-(1,1,1-trifluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID161269693
Molecular FormulaC120H78Cl14F6N42O28
Molecular Weight3180.63 g/mol
Exact Mass3172.24
IUPAC Name2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2-deuterio-4-[[4-deuterio-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-[3,5-dichloro-2,6-dideuterio-4-[[4-deuterio-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-[3,5-dichloro-4-[[5-(1-fluoroethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[5-(2-fluoropropyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trideuterio-2-fluoropropan-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-(1,1,1-trifluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC(F)Cc1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O.CC(F)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O.CC(c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O)C(F)(F)F.N#Cc1nn(-c2cc(Cl)c(Oc3cc(C4CCCC4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O.[2H]C([2H])([2H])C(C)(F)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O.[2H]c1c(-n2nc(C#N)c(=O)[nH]c2=O)cc(Cl)c(Oc2n[nH]c(=O)c(C(C)C([2H])([2H])[2H])c2[2H])c1Cl.[2H]c1c(Cl)c(Oc2n[nH]c(=O)c(C(C)C([2H])([2H])[2H])c2[2H])c(Cl)c([2H])c1-n1nc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C19H14Cl2N6O4.C17H9Cl2F3N6O4.2C17H11Cl2FN6O4.2C17H12Cl2N6O4.C16H9Cl2FN6O4/c20-12-5-10(27-19(30)23-18(29)14(8-22)26-27)6-13(21)16(12)31-15-7-11(17(28)25-24-15)9-3-1-2-4-9;1-6(17(20,21)22)8-4-12(25-26-14(8)29)32-13-9(18)2-7(3-10(13)19)28-16(31)24-15(30)11(5-23)27-28;1-17(2,20)8-5-12(23-24-14(8)27)30-13-9(18)3-7(4-10(13)19)26-16(29)22-15(28)11(6-21)25-26;1-7(20)2-8-3-13(23-24-15(8)27)30-14-10(18)4-9(5-11(14)19)26-17(29)22-16(28)12(6-21)25-26;2*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;1-6(19)8-4-12(22-23-14(8)26)29-13-9(17)2-7(3-10(13)18)25-16(28)21-15(27)11(5-20)24-25/h5-7,9H,1-4H2,(H,25,28)(H,23,29,30);2-4,6H,1H3,(H,26,29)(H,24,30,31);3-5H,1-2H3,(H,24,27)(H,22,28,29);3-5,7H,2H2,1H3,(H,24,27)(H,22,28,29);2*3-5,7H,1-2H3,(H,23,26)(H,21,27,28);2-4,6H,1H3,(H,23,26)(H,21,27,28)/i;;1D3;;1D3,3D,4D,5D;1D3,3D,5D;
InChIKeyVDQNDQMPGKHUNQ-KHDVRGCGSA-N
XLogP15.53
TPSA1025.64 Ų
H-Bond Donors14
H-Bond Acceptors56
Rotatable Bonds32
Heavy Atoms210
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003180.63
LogP ≤ 515.53
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1056

Analyze 2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2-deuterio-4-[[4-deuterio-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-[3,5-dichloro-2,6-dideuterio-4-[[4-deuterio-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-[3,5-dichloro-4-[[5-(1-fluoroethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[5-(2-fluoropropyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trideuterio-2-fluoropropan-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-(1,1,1-trifluoropropan-2-yl)-1H-pyridazin-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-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2-deuterio-4-[[4-deuterio-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-[3,5-dichloro-2,6-dideuterio-4-[[4-deuterio-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-[3,5-dichloro-4-[[5-(1-fluoroethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[5-(2-fluoropropyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trideuterio-2-fluoropropan-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-(1,1,1-trifluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2-deuterio-4-[[4-deuterio-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-[3,5-dichloro-2,6-dideuterio-4-[[4-deuterio-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-[3,5-dichloro-4-[[5-(1-fluoroethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[5-(2-fluoropropyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trideuterio-2-fluoropropan-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-(1,1,1-trifluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 161269693) is 2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2-deuterio-4-[[4-deuterio-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-[3,5-dichloro-2,6-dideuterio-4-[[4-deuterio-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-[3,5-dichloro-4-[[5-(1-fluoroethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[5-(2-fluoropropyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trideuterio-2-fluoropropan-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-(1,1,1-trifluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2-deuterio-4-[[4-deuterio-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-[3,5-dichloro-2,6-dideuterio-4-[[4-deuterio-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-[3,5-dichloro-4-[[5-(1-fluoroethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[5-(2-fluoropropyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trideuterio-2-fluoropropan-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-(1,1,1-trifluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2-deuterio-4-[[4-deuterio-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-[3,5-dichloro-2,6-dideuterio-4-[[4-deuterio-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-[3,5-dichloro-4-[[5-(1-fluoroethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[5-(2-fluoropropyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trideuterio-2-fluoropropan-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-(1,1,1-trifluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is CC(F)Cc1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O.CC(F)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O.CC(c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O)C(F)(F)F.N#Cc1nn(-c2cc(Cl)c(Oc3cc(C4CCCC4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O.[2H]C([2H])([2H])C(C)(F)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O.[2H]c1c(-n2nc(C#N)c(=O)[nH]c2=O)cc(Cl)c(Oc2n[nH]c(=O)c(C(C)C([2H])([2H])[2H])c2[2H])c1Cl.[2H]c1c(Cl)c(Oc2n[nH]c(=O)c(C(C)C([2H])([2H])[2H])c2[2H])c(Cl)c([2H])c1-n1nc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2-deuterio-4-[[4-deuterio-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-[3,5-dichloro-2,6-dideuterio-4-[[4-deuterio-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-[3,5-dichloro-4-[[5-(1-fluoroethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[5-(2-fluoropropyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trideuterio-2-fluoropropan-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-(1,1,1-trifluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is VDQNDQMPGKHUNQ-KHDVRGCGSA-N. The full InChI is InChI=1S/C19H14Cl2N6O4.C17H9Cl2F3N6O4.2C17H11Cl2FN6O4.2C17H12Cl2N6O4.C16H9Cl2FN6O4/c20-12-5-10(27-19(30)23-18(29)14(8-22)26-27)6-13(21)16(12)31-15-7-11(17(28)25-24-15)9-3-1-2-4-9;1-6(17(20,21)22)8-4-12(25-26-14(8)29)32-13-9(18)2-7(3-10(13)19)28-16(31)24-15(30)11(5-23)27-28;1-17(2,20)8-5-12(23-24-14(8)27)30-13-9(18)3-7(4-10(13)19)26-16(29)22-15(28)11(6-21)25-26;1-7(20)2-8-3-13(23-24-15(8)27)30-14-10(18)4-9(5-11(14)19)26-17(29)22-16(28)12(6-21)25-26;2*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;1-6(19)8-4-12(22-23-14(8)26)29-13-9(17)2-7(3-10(13)18)25-16(28)21-15(27)11(5-20)24-25/h5-7,9H,1-4H2,(H,25,28)(H,23,29,30);2-4,6H,1H3,(H,26,29)(H,24,30,31);3-5H,1-2H3,(H,24,27)(H,22,28,29);3-5,7H,2H2,1H3,(H,24,27)(H,22,28,29);2*3-5,7H,1-2H3,(H,23,26)(H,21,27,28);2-4,6H,1H3,(H,23,26)(H,21,27,28)/i;;1D3;;1D3,3D,4D,5D;1D3,3D,5D;.
What are the key properties of 2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2-deuterio-4-[[4-deuterio-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-[3,5-dichloro-2,6-dideuterio-4-[[4-deuterio-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-[3,5-dichloro-4-[[5-(1-fluoroethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[5-(2-fluoropropyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trideuterio-2-fluoropropan-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-(1,1,1-trifluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2-deuterio-4-[[4-deuterio-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-[3,5-dichloro-2,6-dideuterio-4-[[4-deuterio-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-[3,5-dichloro-4-[[5-(1-fluoroethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[5-(2-fluoropropyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trideuterio-2-fluoropropan-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-(1,1,1-trifluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 3180.63 g/mol, XLogP of 15.53, 32 rotatable bonds, 14 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-2-deuterio-4-[[4-deuterio-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-[3,5-dichloro-2,6-dideuterio-4-[[4-deuterio-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-[3,5-dichloro-4-[[5-(1-fluoroethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[5-(2-fluoropropyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trideuterio-2-fluoropropan-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-(1,1,1-trifluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 161269693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).