2-[3-chloro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3-chloro-4-[(6-oxo-5-propan-2-yl-1H-pyridin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;diiodo(iodoiodanuidyl)-λ3-iodane;methane

C39H38Cl2I5N10O8- — CID 165008279

About 2-[3-chloro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3-chloro-4-[(6-oxo-5-propan-2-yl-1H-pyridin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;diiodo(iodoiodanuidyl)-λ3-iodane;methane

2-[3-chloro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3-chloro-4-[(6-oxo-5-propan-2-yl-1H-pyridin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;diiodo(iodoiodanuidyl)-λ3-iodane;methane (PubChem CID 165008279) has the molecular formula C39H38Cl2I5N10O8- and a molecular weight of 1480.22 g/mol. Its IUPAC name is 2-[3-chloro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3-chloro-4-[(6-oxo-5-propan-2-yl-1H-pyridin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;diiodo(iodoiodanuidyl)-λ3-iodane;methane.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3-chloro-4-[(6-oxo-5-propan-2-yl-1H-pyridin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;diiodo(iodoiodanuidyl)-λ3-iodane;methane
• PubChem CID: 165008279
• Molecular Formula: C39H38Cl2I5N10O8-
• Molecular Weight: 1480.22 g/mol
• Exact Mass: 1478.75
• IUPAC Name: 2-[3-chloro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3-chloro-4-[(6-oxo-5-propan-2-yl-1H-pyridin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;diiodo(iodoiodanuidyl)-λ3-iodane;methane
• SMILES: C.C.CC(C)c1cc(Oc2ccc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)c[nH]c1=O.COc1ncc(Oc2ccc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)cc1C(C)C.I[I-]I(I)I
• InChI: InChI=1S/C19H16ClN5O4.C18H14ClN5O4.2CH4.I5/c1-10(2)13-7-12(9-22-18(13)28-3)29-16-5-4-11(6-14(16)20)25-19(27)23-17(26)15(8-21)24-25;1-9(2)12-6-11(8-21-16(12)25)28-15-4-3-10(5-13(15)19)24-18(27)22-17(26)14(7-20)23-24;;;1-4-5(2)3/h4-7,9-10H,1-3H3,(H,23,26,27);3-6,8-9H,1-2H3,(H,21,25)(H,22,26,27);2*1H4;/q;;;;-1
• InChIKey: KEYSTJOZQVUENC-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 256.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1480.22
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3-chloro-4-[(6-oxo-5-propan-2-yl-1H-pyridin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;diiodo(iodoiodanuidyl)-λ3-iodane;methane?

The IUPAC name of 2-[3-chloro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3-chloro-4-[(6-oxo-5-propan-2-yl-1H-pyridin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;diiodo(iodoiodanuidyl)-λ3-iodane;methane (CID 165008279) is 2-[3-chloro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3-chloro-4-[(6-oxo-5-propan-2-yl-1H-pyridin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;diiodo(iodoiodanuidyl)-λ3-iodane;methane.

What is the SMILES notation for 2-[3-chloro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3-chloro-4-[(6-oxo-5-propan-2-yl-1H-pyridin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;diiodo(iodoiodanuidyl)-λ3-iodane;methane?

The canonical SMILES for 2-[3-chloro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3-chloro-4-[(6-oxo-5-propan-2-yl-1H-pyridin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;diiodo(iodoiodanuidyl)-λ3-iodane;methane is C.C.CC(C)c1cc(Oc2ccc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)c[nH]c1=O.COc1ncc(Oc2ccc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)cc1C(C)C.I[I-]I(I)I.

What is the InChIKey of 2-[3-chloro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3-chloro-4-[(6-oxo-5-propan-2-yl-1H-pyridin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;diiodo(iodoiodanuidyl)-λ3-iodane;methane?

The InChIKey is KEYSTJOZQVUENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O4.C18H14ClN5O4.2CH4.I5/c1-10(2)13-7-12(9-22-18(13)28-3)29-16-5-4-11(6-14(16)20)25-19(27)23-17(26)15(8-21)24-25;1-9(2)12-6-11(8-21-16(12)25)28-15-4-3-10(5-13(15)19)24-18(27)22-17(26)14(7-20)23-24;;;1-4-5(2)3/h4-7,9-10H,1-3H3,(H,23,26,27);3-6,8-9H,1-2H3,(H,21,25)(H,22,26,27);2*1H4;/q;;;;-1.

What are the key properties of 2-[3-chloro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3-chloro-4-[(6-oxo-5-propan-2-yl-1H-pyridin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;diiodo(iodoiodanuidyl)-λ3-iodane;methane?

2-[3-chloro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3-chloro-4-[(6-oxo-5-propan-2-yl-1H-pyridin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;diiodo(iodoiodanuidyl)-λ3-iodane;methane has a molecular weight of 1480.22 g/mol, XLogP of 6.63, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3-chloro-4-[(6-oxo-5-propan-2-yl-1H-pyridin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;diiodo(iodoiodanuidyl)-λ3-iodane;methane is sourced from PubChem (CID 165008279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).