6-amino-2-[4-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[(2E,4Z)-4,6-dichloro-5-[[5-(3,3-dimethylazetidin-1-yl)-6-oxo-1H-pyridazin-3-yl]oxy]hexa-2,4-dien-2-yl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-[(5-hydroxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[6-oxo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one

C80H68Cl8N28O14 — CID 157341702

About 6-amino-2-[4-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[(2E,4Z)-4,6-dichloro-5-[[5-(3,3-dimethylazetidin-1-yl)-6-oxo-1H-pyridazin-3-yl]oxy]hexa-2,4-dien-2-yl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-[(5-hydroxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[6-oxo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one

6-amino-2-[4-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[(2E,4Z)-4,6-dichloro-5-[[5-(3,3-dimethylazetidin-1-yl)-6-oxo-1H-pyridazin-3-yl]oxy]hexa-2,4-dien-2-yl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-[(5-hydroxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[6-oxo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one (PubChem CID 157341702) has the molecular formula C80H68Cl8N28O14 and a molecular weight of 1929.23 g/mol. Its IUPAC name is 6-amino-2-[4-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[(2E,4Z)-4,6-dichloro-5-[[5-(3,3-dimethylazetidin-1-yl)-6-oxo-1H-pyridazin-3-yl]oxy]hexa-2,4-dien-2-yl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-[(5-hydroxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[6-oxo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one.

Molecular Properties

• Compound Name: 6-amino-2-[4-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[(2E,4Z)-4,6-dichloro-5-[[5-(3,3-dimethylazetidin-1-yl)-6-oxo-1H-pyridazin-3-yl]oxy]hexa-2,4-dien-2-yl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-[(5-hydroxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[6-oxo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one
• PubChem CID: 157341702
• Molecular Formula: C80H68Cl8N28O14
• Molecular Weight: 1929.23 g/mol
• Exact Mass: 1924.30
• IUPAC Name: 6-amino-2-[4-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[(2E,4Z)-4,6-dichloro-5-[[5-(3,3-dimethylazetidin-1-yl)-6-oxo-1H-pyridazin-3-yl]oxy]hexa-2,4-dien-2-yl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-[(5-hydroxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[6-oxo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one
• SMILES: C=C1NC(=O)N(/C(C)=C/C(Cl)=C(\CCl)Oc2cc(N3CC(C)(C)C3)c(=O)[nH]n2)N=C1N.C=C1NC(=O)N(c2cc(Cl)c(Oc3cc(C4Cc5ccccc54)c(=O)[nH]n3)c(Cl)c2)N=C1N.C=C1NC(=O)N(c2cc(Cl)c(Oc3cc(Cc4ccc(=O)[nH]n4)c(=O)[nH]n3)c(Cl)c2)N=C1N.C=C1NC(=O)N(c2cc(Cl)c(Oc3cc(Cc4ccc(O)cn4)c(=O)[nH]n3)c(Cl)c2)N=C1N
• InChI: InChI=1S/C22H16Cl2N6O3.C20H15Cl2N7O4.C19H14Cl2N8O4.C19H23Cl2N7O3/c1-10-20(25)29-30(22(32)26-10)12-7-16(23)19(17(24)8-12)33-18-9-15(21(31)28-27-18)14-6-11-4-2-3-5-13(11)14;1-9-18(23)28-29(20(32)25-9)12-6-14(21)17(15(22)7-12)33-16-5-10(19(31)27-26-16)4-11-2-3-13(30)8-24-11;1-8-17(22)28-29(19(32)23-8)11-6-12(20)16(13(21)7-11)33-15-5-9(18(31)27-26-15)4-10-2-3-14(30)25-24-10;1-10(28-18(30)23-11(2)16(22)26-28)5-12(21)14(7-20)31-15-6-13(17(29)25-24-15)27-8-19(3,4)9-27/h2-5,7-9,14H,1,6H2,(H2,25,29)(H,26,32)(H,28,31);2-3,5-8,30H,1,4H2,(H2,23,28)(H,25,32)(H,27,31);2-3,5-7H,1,4H2,(H2,22,28)(H,23,32)(H,25,30)(H,27,31);5-6H,2,7-9H2,1,3-4H3,(H2,22,26)(H,23,30)(H,25,29)/b;;;10-5+,14-12-
• InChIKey: BGLYJITVKCOVTE-RRQPJHRWSA-N
• XLogP: 11.01
• TPSA: 584.91 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 29
• Rotatable Bonds: 20
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1929.23
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[4-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[(2E,4Z)-4,6-dichloro-5-[[5-(3,3-dimethylazetidin-1-yl)-6-oxo-1H-pyridazin-3-yl]oxy]hexa-2,4-dien-2-yl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-[(5-hydroxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[6-oxo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one?

The IUPAC name of 6-amino-2-[4-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[(2E,4Z)-4,6-dichloro-5-[[5-(3,3-dimethylazetidin-1-yl)-6-oxo-1H-pyridazin-3-yl]oxy]hexa-2,4-dien-2-yl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-[(5-hydroxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[6-oxo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one (CID 157341702) is 6-amino-2-[4-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[(2E,4Z)-4,6-dichloro-5-[[5-(3,3-dimethylazetidin-1-yl)-6-oxo-1H-pyridazin-3-yl]oxy]hexa-2,4-dien-2-yl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-[(5-hydroxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[6-oxo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one.

What is the SMILES notation for 6-amino-2-[4-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[(2E,4Z)-4,6-dichloro-5-[[5-(3,3-dimethylazetidin-1-yl)-6-oxo-1H-pyridazin-3-yl]oxy]hexa-2,4-dien-2-yl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-[(5-hydroxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[6-oxo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one?

The canonical SMILES for 6-amino-2-[4-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[(2E,4Z)-4,6-dichloro-5-[[5-(3,3-dimethylazetidin-1-yl)-6-oxo-1H-pyridazin-3-yl]oxy]hexa-2,4-dien-2-yl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-[(5-hydroxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[6-oxo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one is C=C1NC(=O)N(/C(C)=C/C(Cl)=C(\CCl)Oc2cc(N3CC(C)(C)C3)c(=O)[nH]n2)N=C1N.C=C1NC(=O)N(c2cc(Cl)c(Oc3cc(C4Cc5ccccc54)c(=O)[nH]n3)c(Cl)c2)N=C1N.C=C1NC(=O)N(c2cc(Cl)c(Oc3cc(Cc4ccc(=O)[nH]n4)c(=O)[nH]n3)c(Cl)c2)N=C1N.C=C1NC(=O)N(c2cc(Cl)c(Oc3cc(Cc4ccc(O)cn4)c(=O)[nH]n3)c(Cl)c2)N=C1N.

What is the InChIKey of 6-amino-2-[4-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[(2E,4Z)-4,6-dichloro-5-[[5-(3,3-dimethylazetidin-1-yl)-6-oxo-1H-pyridazin-3-yl]oxy]hexa-2,4-dien-2-yl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-[(5-hydroxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[6-oxo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one?

The InChIKey is BGLYJITVKCOVTE-RRQPJHRWSA-N. The full InChI is InChI=1S/C22H16Cl2N6O3.C20H15Cl2N7O4.C19H14Cl2N8O4.C19H23Cl2N7O3/c1-10-20(25)29-30(22(32)26-10)12-7-16(23)19(17(24)8-12)33-18-9-15(21(31)28-27-18)14-6-11-4-2-3-5-13(11)14;1-9-18(23)28-29(20(32)25-9)12-6-14(21)17(15(22)7-12)33-16-5-10(19(31)27-26-16)4-11-2-3-13(30)8-24-11;1-8-17(22)28-29(19(32)23-8)11-6-12(20)16(13(21)7-11)33-15-5-9(18(31)27-26-15)4-10-2-3-14(30)25-24-10;1-10(28-18(30)23-11(2)16(22)26-28)5-12(21)14(7-20)31-15-6-13(17(29)25-24-15)27-8-19(3,4)9-27/h2-5,7-9,14H,1,6H2,(H2,25,29)(H,26,32)(H,28,31);2-3,5-8,30H,1,4H2,(H2,23,28)(H,25,32)(H,27,31);2-3,5-7H,1,4H2,(H2,22,28)(H,23,32)(H,25,30)(H,27,31);5-6H,2,7-9H2,1,3-4H3,(H2,22,26)(H,23,30)(H,25,29)/b;;;10-5+,14-12-.

What are the key properties of 6-amino-2-[4-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[(2E,4Z)-4,6-dichloro-5-[[5-(3,3-dimethylazetidin-1-yl)-6-oxo-1H-pyridazin-3-yl]oxy]hexa-2,4-dien-2-yl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-[(5-hydroxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[6-oxo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one?

6-amino-2-[4-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[(2E,4Z)-4,6-dichloro-5-[[5-(3,3-dimethylazetidin-1-yl)-6-oxo-1H-pyridazin-3-yl]oxy]hexa-2,4-dien-2-yl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-[(5-hydroxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[6-oxo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one has a molecular weight of 1929.23 g/mol, XLogP of 11.01, 20 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[4-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[(2E,4Z)-4,6-dichloro-5-[[5-(3,3-dimethylazetidin-1-yl)-6-oxo-1H-pyridazin-3-yl]oxy]hexa-2,4-dien-2-yl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-[(5-hydroxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[6-oxo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one is sourced from PubChem (CID 157341702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).