2-[3,5-dichloro-4-[(3-isocyano-1H-indol-5-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(dimethylamino)-5-methylidene-1,2,4-triazin-3-one;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-6-methylimino-1,2,4-triazinan-3-one;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(2-oxopropyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[(3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile

C97H81Cl10N29O15 — CID 158579145

About 2-[3,5-dichloro-4-[(3-isocyano-1H-indol-5-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(dimethylamino)-5-methylidene-1,2,4-triazin-3-one;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-6-methylimino-1,2,4-triazinan-3-one;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(2-oxopropyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[(3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[(3-isocyano-1H-indol-5-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(dimethylamino)-5-methylidene-1,2,4-triazin-3-one;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-6-methylimino-1,2,4-triazinan-3-one;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(2-oxopropyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[(3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile (PubChem CID 158579145) has the molecular formula C97H81Cl10N29O15 and a molecular weight of 2247.43 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(3-isocyano-1H-indol-5-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(dimethylamino)-5-methylidene-1,2,4-triazin-3-one;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-6-methylimino-1,2,4-triazinan-3-one;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(2-oxopropyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[(3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[3,5-dichloro-4-[(3-isocyano-1H-indol-5-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(dimethylamino)-5-methylidene-1,2,4-triazin-3-one;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-6-methylimino-1,2,4-triazinan-3-one;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(2-oxopropyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[(3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
• PubChem CID: 158579145
• Molecular Formula: C97H81Cl10N29O15
• Molecular Weight: 2247.43 g/mol
• Exact Mass: 2241.34
• IUPAC Name: 2-[3,5-dichloro-4-[(3-isocyano-1H-indol-5-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(dimethylamino)-5-methylidene-1,2,4-triazin-3-one;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-6-methylimino-1,2,4-triazinan-3-one;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(2-oxopropyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[(3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
• SMILES: C=C1NC(=O)N(c2cc(Cl)c(Oc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)N/C1=N/C.C=C1NC(=O)N(c2cc(Cl)c(Oc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)N=C1N(C)C.C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc4[nH]cc(C(C)C)c4n3)c(Cl)c2)N=C1C#N.CC(=O)Cc1nn(-c2cc(Cl)c(Oc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O.[C-]#[N+]c1c[nH]c2ccc(Oc3c(Cl)cc(N4N=C(C#N)C(=C)NC4=O)cc3Cl)cc12
• InChI: InChI=1S/C21H16Cl2N6O2.C20H10Cl2N6O2.C19H20Cl2N6O3.C19H17Cl2N5O5.C18H18Cl2N6O3/c1-10(2)13-9-25-16-4-5-18(27-19(13)16)31-20-14(22)6-12(7-15(20)23)29-21(30)26-11(3)17(8-24)28-29;1-10-17(8-23)27-28(20(29)26-10)11-5-14(21)19(15(22)6-11)30-12-3-4-16-13(7-12)18(24-2)9-25-16;1-9(2)12-8-15(23-24-18(12)28)30-16-13(20)6-11(7-14(16)21)27-19(29)22-10(3)17(25-27)26(4)5;1-8(2)11-7-15(23-24-17(11)28)31-16-12(20)5-10(6-13(16)21)26-19(30)22-18(29)14(25-26)4-9(3)27;1-8(2)11-7-14(23-24-17(11)27)29-15-12(19)5-10(6-13(15)20)26-18(28)22-9(3)16(21-4)25-26/h4-7,9-10,25H,3H2,1-2H3,(H,26,30);3-7,9,25H,1H2,(H,26,29);6-9H,3H2,1-2,4-5H3,(H,22,29)(H,24,28);5-8H,4H2,1-3H3,(H,24,28)(H,22,29,30);5-8H,3H2,1-2,4H3,(H,21,25)(H,22,28)(H,24,27)
• InChIKey: HTAMQHZSMMQBHN-UHFFFAOYSA-N
• XLogP: 21.29
• TPSA: 558.70 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2247.43
LogP ≤ 5	21.29
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(3-isocyano-1H-indol-5-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(dimethylamino)-5-methylidene-1,2,4-triazin-3-one;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-6-methylimino-1,2,4-triazinan-3-one;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(2-oxopropyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[(3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?

The IUPAC name of 2-[3,5-dichloro-4-[(3-isocyano-1H-indol-5-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(dimethylamino)-5-methylidene-1,2,4-triazin-3-one;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-6-methylimino-1,2,4-triazinan-3-one;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(2-oxopropyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[(3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile (CID 158579145) is 2-[3,5-dichloro-4-[(3-isocyano-1H-indol-5-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(dimethylamino)-5-methylidene-1,2,4-triazin-3-one;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-6-methylimino-1,2,4-triazinan-3-one;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(2-oxopropyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[(3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile.

What is the SMILES notation for 2-[3,5-dichloro-4-[(3-isocyano-1H-indol-5-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(dimethylamino)-5-methylidene-1,2,4-triazin-3-one;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-6-methylimino-1,2,4-triazinan-3-one;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(2-oxopropyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[(3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?

The canonical SMILES for 2-[3,5-dichloro-4-[(3-isocyano-1H-indol-5-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(dimethylamino)-5-methylidene-1,2,4-triazin-3-one;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-6-methylimino-1,2,4-triazinan-3-one;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(2-oxopropyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[(3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile is C=C1NC(=O)N(c2cc(Cl)c(Oc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)N/C1=N/C.C=C1NC(=O)N(c2cc(Cl)c(Oc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)N=C1N(C)C.C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc4[nH]cc(C(C)C)c4n3)c(Cl)c2)N=C1C#N.CC(=O)Cc1nn(-c2cc(Cl)c(Oc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O.[C-]#[N+]c1c[nH]c2ccc(Oc3c(Cl)cc(N4N=C(C#N)C(=C)NC4=O)cc3Cl)cc12.

What is the InChIKey of 2-[3,5-dichloro-4-[(3-isocyano-1H-indol-5-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(dimethylamino)-5-methylidene-1,2,4-triazin-3-one;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-6-methylimino-1,2,4-triazinan-3-one;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(2-oxopropyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[(3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?

The InChIKey is HTAMQHZSMMQBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N6O2.C20H10Cl2N6O2.C19H20Cl2N6O3.C19H17Cl2N5O5.C18H18Cl2N6O3/c1-10(2)13-9-25-16-4-5-18(27-19(13)16)31-20-14(22)6-12(7-15(20)23)29-21(30)26-11(3)17(8-24)28-29;1-10-17(8-23)27-28(20(29)26-10)11-5-14(21)19(15(22)6-11)30-12-3-4-16-13(7-12)18(24-2)9-25-16;1-9(2)12-8-15(23-24-18(12)28)30-16-13(20)6-11(7-14(16)21)27-19(29)22-10(3)17(25-27)26(4)5;1-8(2)11-7-15(23-24-17(11)28)31-16-12(20)5-10(6-13(16)21)26-19(30)22-18(29)14(25-26)4-9(3)27;1-8(2)11-7-14(23-24-17(11)27)29-15-12(19)5-10(6-13(15)20)26-18(28)22-9(3)16(21-4)25-26/h4-7,9-10,25H,3H2,1-2H3,(H,26,30);3-7,9,25H,1H2,(H,26,29);6-9H,3H2,1-2,4-5H3,(H,22,29)(H,24,28);5-8H,4H2,1-3H3,(H,24,28)(H,22,29,30);5-8H,3H2,1-2,4H3,(H,21,25)(H,22,28)(H,24,27).

What are the key properties of 2-[3,5-dichloro-4-[(3-isocyano-1H-indol-5-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(dimethylamino)-5-methylidene-1,2,4-triazin-3-one;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-6-methylimino-1,2,4-triazinan-3-one;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(2-oxopropyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[(3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?

2-[3,5-dichloro-4-[(3-isocyano-1H-indol-5-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(dimethylamino)-5-methylidene-1,2,4-triazin-3-one;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-6-methylimino-1,2,4-triazinan-3-one;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(2-oxopropyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[(3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 2247.43 g/mol, XLogP of 21.29, 21 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dichloro-4-[(3-isocyano-1H-indol-5-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(dimethylamino)-5-methylidene-1,2,4-triazin-3-one;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-6-methylimino-1,2,4-triazinan-3-one;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(2-oxopropyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[(3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 158579145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).