2-[3-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-6-oxopyridazin-1-yl]acetic acid;2-[3,5-dichloro-4-(6-oxo-1-phenylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(6-oxo-1-pyridin-3-ylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(6-oxo-1-pyridin-4-ylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;methyl 2-[3-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-6-oxopyridazin-1-yl]acetate

C96H56Cl10N32O19 — CID 167616526

IUPAC2-[3-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-6-oxopyridazin-1-yl]acetic acid;2-[3,5-dichloro-4-(6-oxo-1-phenylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(6-oxo-1-pyridin-3-ylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(6-oxo-1-pyridin-4-ylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;methyl 2-[3-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-6-oxopyridazin-1-yl]acetate
SMILESC=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(-c4ccccc4)n3)c(Cl)c2)N=C1C#N.C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(-c4cccnc4)n3)c(Cl)c2)N=C1C#N.C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(-c4ccncc4)n3)c(Cl)c2)N=C1C#N.C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(CC(=O)O)n3)c(Cl)c2)N=C1C#N.C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(CC(=O)OC)n3)c(Cl)c2)N=C1C#N
InChIInChI=1S/C21H12Cl2N6O3.2C20H11Cl2N7O3.C18H12Cl2N6O5.C17H10Cl2N6O5/c1-12-17(11-24)26-29(21(31)25-12)14-9-15(22)20(16(23)10-14)32-18-7-8-19(30)28(27-18)13-5-3-2-4-6-13;1-11-16(10-23)26-29(20(31)25-11)13-8-14(21)19(15(22)9-13)32-17-2-3-18(30)28(27-17)12-4-6-24-7-5-12;1-11-16(9-23)26-29(20(31)25-11)13-7-14(21)19(15(22)8-13)32-17-4-5-18(30)28(27-17)12-3-2-6-24-10-12;1-9-13(7-21)23-26(18(29)22-9)10-5-11(19)17(12(20)6-10)31-14-3-4-15(27)25(24-14)8-16(28)30-2;1-8-12(6-20)22-25(17(29)21-8)9-4-10(18)16(11(19)5-9)30-13-2-3-14(26)24(23-13)7-15(27)28/h2-10H,1H2,(H,25,31);2-9H,1H2,(H,25,31);2-8,10H,1H2,(H,25,31);3-6H,1,8H2,2H3,(H,22,29);2-5H,1,7H2,(H,21,29)(H,27,28)
InChIKeyLVAHRVOLMKONQO-UHFFFAOYSA-N
MW2316.24 g/mol
LogP16.34
Rot. Bonds22

About 2-[3-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-6-oxopyridazin-1-yl]acetic acid;2-[3,5-dichloro-4-(6-oxo-1-phenylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(6-oxo-1-pyridin-3-ylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(6-oxo-1-pyridin-4-ylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;methyl 2-[3-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-6-oxopyridazin-1-yl]acetate

2-[3-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-6-oxopyridazin-1-yl]acetic acid;2-[3,5-dichloro-4-(6-oxo-1-phenylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(6-oxo-1-pyridin-3-ylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(6-oxo-1-pyridin-4-ylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;methyl 2-[3-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-6-oxopyridazin-1-yl]acetate (PubChem CID 167616526) has the molecular formula C96H56Cl10N32O19 and a molecular weight of 2316.24 g/mol. Its IUPAC name is 2-[3-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-6-oxopyridazin-1-yl]acetic acid;2-[3,5-dichloro-4-(6-oxo-1-phenylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(6-oxo-1-pyridin-3-ylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(6-oxo-1-pyridin-4-ylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;methyl 2-[3-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Name2-[3-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-6-oxopyridazin-1-yl]acetic acid;2-[3,5-dichloro-4-(6-oxo-1-phenylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(6-oxo-1-pyridin-3-ylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(6-oxo-1-pyridin-4-ylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;methyl 2-[3-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-6-oxopyridazin-1-yl]acetate
PubChem CID167616526
Molecular FormulaC96H56Cl10N32O19
Molecular Weight2316.24 g/mol
Exact Mass2310.13
IUPAC Name2-[3-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-6-oxopyridazin-1-yl]acetic acid;2-[3,5-dichloro-4-(6-oxo-1-phenylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(6-oxo-1-pyridin-3-ylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(6-oxo-1-pyridin-4-ylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;methyl 2-[3-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-6-oxopyridazin-1-yl]acetate
SMILESC=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(-c4ccccc4)n3)c(Cl)c2)N=C1C#N.C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(-c4cccnc4)n3)c(Cl)c2)N=C1C#N.C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(-c4ccncc4)n3)c(Cl)c2)N=C1C#N.C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(CC(=O)O)n3)c(Cl)c2)N=C1C#N.C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(CC(=O)OC)n3)c(Cl)c2)N=C1C#N
InChIInChI=1S/C21H12Cl2N6O3.2C20H11Cl2N7O3.C18H12Cl2N6O5.C17H10Cl2N6O5/c1-12-17(11-24)26-29(21(31)25-12)14-9-15(22)20(16(23)10-14)32-18-7-8-19(30)28(27-18)13-5-3-2-4-6-13;1-11-16(10-23)26-29(20(31)25-11)13-8-14(21)19(15(22)9-13)32-17-2-3-18(30)28(27-17)12-4-6-24-7-5-12;1-11-16(9-23)26-29(20(31)25-11)13-7-14(21)19(15(22)8-13)32-17-4-5-18(30)28(27-17)12-3-2-6-24-10-12;1-9-13(7-21)23-26(18(29)22-9)10-5-11(19)17(12(20)6-10)31-14-3-4-15(27)25(24-14)8-16(28)30-2;1-8-12(6-20)22-25(17(29)21-8)9-4-10(18)16(11(19)5-9)30-13-2-3-14(26)24(23-13)7-15(27)28/h2-10H,1H2,(H,25,31);2-9H,1H2,(H,25,31);2-8,10H,1H2,(H,25,31);3-6H,1,8H2,2H3,(H,22,29);2-5H,1,7H2,(H,21,29)(H,27,28)
InChIKeyLVAHRVOLMKONQO-UHFFFAOYSA-N
XLogP16.34
TPSA652.43 Ų
H-Bond Donors6
H-Bond Acceptors40
Rotatable Bonds22
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002316.24
LogP ≤ 516.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1040

Analyze 2-[3-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-6-oxopyridazin-1-yl]acetic acid;2-[3,5-dichloro-4-(6-oxo-1-phenylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(6-oxo-1-pyridin-3-ylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(6-oxo-1-pyridin-4-ylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;methyl 2-[3-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-6-oxopyridazin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-6-oxopyridazin-1-yl]acetic acid;2-[3,5-dichloro-4-(6-oxo-1-phenylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(6-oxo-1-pyridin-3-ylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(6-oxo-1-pyridin-4-ylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;methyl 2-[3-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-6-oxopyridazin-1-yl]acetate?
The IUPAC name of 2-[3-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-6-oxopyridazin-1-yl]acetic acid;2-[3,5-dichloro-4-(6-oxo-1-phenylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(6-oxo-1-pyridin-3-ylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(6-oxo-1-pyridin-4-ylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;methyl 2-[3-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-6-oxopyridazin-1-yl]acetate (CID 167616526) is 2-[3-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-6-oxopyridazin-1-yl]acetic acid;2-[3,5-dichloro-4-(6-oxo-1-phenylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(6-oxo-1-pyridin-3-ylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(6-oxo-1-pyridin-4-ylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;methyl 2-[3-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for 2-[3-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-6-oxopyridazin-1-yl]acetic acid;2-[3,5-dichloro-4-(6-oxo-1-phenylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(6-oxo-1-pyridin-3-ylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(6-oxo-1-pyridin-4-ylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;methyl 2-[3-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for 2-[3-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-6-oxopyridazin-1-yl]acetic acid;2-[3,5-dichloro-4-(6-oxo-1-phenylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(6-oxo-1-pyridin-3-ylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(6-oxo-1-pyridin-4-ylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;methyl 2-[3-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-6-oxopyridazin-1-yl]acetate is C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(-c4ccccc4)n3)c(Cl)c2)N=C1C#N.C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(-c4cccnc4)n3)c(Cl)c2)N=C1C#N.C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(-c4ccncc4)n3)c(Cl)c2)N=C1C#N.C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(CC(=O)O)n3)c(Cl)c2)N=C1C#N.C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(CC(=O)OC)n3)c(Cl)c2)N=C1C#N.
What is the InChIKey of 2-[3-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-6-oxopyridazin-1-yl]acetic acid;2-[3,5-dichloro-4-(6-oxo-1-phenylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(6-oxo-1-pyridin-3-ylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(6-oxo-1-pyridin-4-ylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;methyl 2-[3-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-6-oxopyridazin-1-yl]acetate?
The InChIKey is LVAHRVOLMKONQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2N6O3.2C20H11Cl2N7O3.C18H12Cl2N6O5.C17H10Cl2N6O5/c1-12-17(11-24)26-29(21(31)25-12)14-9-15(22)20(16(23)10-14)32-18-7-8-19(30)28(27-18)13-5-3-2-4-6-13;1-11-16(10-23)26-29(20(31)25-11)13-8-14(21)19(15(22)9-13)32-17-2-3-18(30)28(27-17)12-4-6-24-7-5-12;1-11-16(9-23)26-29(20(31)25-11)13-7-14(21)19(15(22)8-13)32-17-4-5-18(30)28(27-17)12-3-2-6-24-10-12;1-9-13(7-21)23-26(18(29)22-9)10-5-11(19)17(12(20)6-10)31-14-3-4-15(27)25(24-14)8-16(28)30-2;1-8-12(6-20)22-25(17(29)21-8)9-4-10(18)16(11(19)5-9)30-13-2-3-14(26)24(23-13)7-15(27)28/h2-10H,1H2,(H,25,31);2-9H,1H2,(H,25,31);2-8,10H,1H2,(H,25,31);3-6H,1,8H2,2H3,(H,22,29);2-5H,1,7H2,(H,21,29)(H,27,28).
What are the key properties of 2-[3-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-6-oxopyridazin-1-yl]acetic acid;2-[3,5-dichloro-4-(6-oxo-1-phenylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(6-oxo-1-pyridin-3-ylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(6-oxo-1-pyridin-4-ylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;methyl 2-[3-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-6-oxopyridazin-1-yl]acetate?
2-[3-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-6-oxopyridazin-1-yl]acetic acid;2-[3,5-dichloro-4-(6-oxo-1-phenylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(6-oxo-1-pyridin-3-ylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(6-oxo-1-pyridin-4-ylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;methyl 2-[3-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-6-oxopyridazin-1-yl]acetate has a molecular weight of 2316.24 g/mol, XLogP of 16.34, 22 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-6-oxopyridazin-1-yl]acetic acid;2-[3,5-dichloro-4-(6-oxo-1-phenylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(6-oxo-1-pyridin-3-ylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(6-oxo-1-pyridin-4-ylpyridazin-3-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;methyl 2-[3-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 167616526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).