6-amino-2-[3,5-dichloro-4-[4-methyl-3-[(Z)-2-methyl-5-oxohept-3-en-4-yl]phenoxy]phenyl]-1,2,4-triazine-3,5-dione

C24H24Cl2N4O4 — CID 155720316

About 6-amino-2-[3,5-dichloro-4-[4-methyl-3-[(Z)-2-methyl-5-oxohept-3-en-4-yl]phenoxy]phenyl]-1,2,4-triazine-3,5-dione

6-amino-2-[3,5-dichloro-4-[4-methyl-3-[(Z)-2-methyl-5-oxohept-3-en-4-yl]phenoxy]phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 155720316) has the molecular formula C24H24Cl2N4O4 and a molecular weight of 503.39 g/mol. Its IUPAC name is 6-amino-2-[3,5-dichloro-4-[4-methyl-3-[(Z)-2-methyl-5-oxohept-3-en-4-yl]phenoxy]phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

• Compound Name: 6-amino-2-[3,5-dichloro-4-[4-methyl-3-[(Z)-2-methyl-5-oxohept-3-en-4-yl]phenoxy]phenyl]-1,2,4-triazine-3,5-dione
• PubChem CID: 155720316
• Molecular Formula: C24H24Cl2N4O4
• Molecular Weight: 503.39 g/mol
• Exact Mass: 502.12
• IUPAC Name: 6-amino-2-[3,5-dichloro-4-[4-methyl-3-[(Z)-2-methyl-5-oxohept-3-en-4-yl]phenoxy]phenyl]-1,2,4-triazine-3,5-dione
• SMILES: CCC(=O)/C(=C\C(C)C)c1cc(Oc2c(Cl)cc(-n3nc(N)c(=O)[nH]c3=O)cc2Cl)ccc1C
• InChI: InChI=1S/C24H24Cl2N4O4/c1-5-20(31)17(8-12(2)3)16-11-15(7-6-13(16)4)34-21-18(25)9-14(10-19(21)26)30-24(33)28-23(32)22(27)29-30/h6-12H,5H2,1-4H3,(H2,27,29)(H,28,32,33)/b17-8-
• InChIKey: GXRQOQMHWLIUTO-IUXPMGMMSA-N
• XLogP: 4.93
• TPSA: 120.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.39
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[3,5-dichloro-4-[4-methyl-3-[(Z)-2-methyl-5-oxohept-3-en-4-yl]phenoxy]phenyl]-1,2,4-triazine-3,5-dione?

The IUPAC name of 6-amino-2-[3,5-dichloro-4-[4-methyl-3-[(Z)-2-methyl-5-oxohept-3-en-4-yl]phenoxy]phenyl]-1,2,4-triazine-3,5-dione (CID 155720316) is 6-amino-2-[3,5-dichloro-4-[4-methyl-3-[(Z)-2-methyl-5-oxohept-3-en-4-yl]phenoxy]phenyl]-1,2,4-triazine-3,5-dione.

What is the SMILES notation for 6-amino-2-[3,5-dichloro-4-[4-methyl-3-[(Z)-2-methyl-5-oxohept-3-en-4-yl]phenoxy]phenyl]-1,2,4-triazine-3,5-dione?

The canonical SMILES for 6-amino-2-[3,5-dichloro-4-[4-methyl-3-[(Z)-2-methyl-5-oxohept-3-en-4-yl]phenoxy]phenyl]-1,2,4-triazine-3,5-dione is CCC(=O)/C(=C\C(C)C)c1cc(Oc2c(Cl)cc(-n3nc(N)c(=O)[nH]c3=O)cc2Cl)ccc1C.

What is the InChIKey of 6-amino-2-[3,5-dichloro-4-[4-methyl-3-[(Z)-2-methyl-5-oxohept-3-en-4-yl]phenoxy]phenyl]-1,2,4-triazine-3,5-dione?

The InChIKey is GXRQOQMHWLIUTO-IUXPMGMMSA-N. The full InChI is InChI=1S/C24H24Cl2N4O4/c1-5-20(31)17(8-12(2)3)16-11-15(7-6-13(16)4)34-21-18(25)9-14(10-19(21)26)30-24(33)28-23(32)22(27)29-30/h6-12H,5H2,1-4H3,(H2,27,29)(H,28,32,33)/b17-8-.

What are the key properties of 6-amino-2-[3,5-dichloro-4-[4-methyl-3-[(Z)-2-methyl-5-oxohept-3-en-4-yl]phenoxy]phenyl]-1,2,4-triazine-3,5-dione?

6-amino-2-[3,5-dichloro-4-[4-methyl-3-[(Z)-2-methyl-5-oxohept-3-en-4-yl]phenoxy]phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 503.39 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[3,5-dichloro-4-[4-methyl-3-[(Z)-2-methyl-5-oxohept-3-en-4-yl]phenoxy]phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 155720316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).