[4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-iodobenzoate

C24H21IN4O3 — CID 75408580

About [4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-iodobenzoate

[4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-iodobenzoate (PubChem CID 75408580) has the molecular formula C24H21IN4O3 and a molecular weight of 540.36 g/mol. Its IUPAC name is [4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-iodobenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-iodobenzoate
• PubChem CID: 75408580
• Molecular Formula: C24H21IN4O3
• Molecular Weight: 540.36 g/mol
• Exact Mass: 540.07
• IUPAC Name: [4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-iodobenzoate
• SMILES: COc1cc(/C=C(/C#N)c2nnc3n2CCCCC3)ccc1OC(=O)c1ccc(I)cc1
• InChI: InChI=1S/C24H21IN4O3/c1-31-21-14-16(6-11-20(21)32-24(30)17-7-9-19(25)10-8-17)13-18(15-26)23-28-27-22-5-3-2-4-12-29(22)23/h6-11,13-14H,2-5,12H2,1H3/b18-13-
• InChIKey: XWBOTXZBVYDZKG-AQTBWJFISA-N
• XLogP: 4.90
• TPSA: 90.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.36
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-iodobenzoate?

The IUPAC name of [4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-iodobenzoate (CID 75408580) is [4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-iodobenzoate.

What is the SMILES notation for [4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-iodobenzoate?

The canonical SMILES for [4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-iodobenzoate is COc1cc(/C=C(/C#N)c2nnc3n2CCCCC3)ccc1OC(=O)c1ccc(I)cc1.

What is the InChIKey of [4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-iodobenzoate?

The InChIKey is XWBOTXZBVYDZKG-AQTBWJFISA-N. The full InChI is InChI=1S/C24H21IN4O3/c1-31-21-14-16(6-11-20(21)32-24(30)17-7-9-19(25)10-8-17)13-18(15-26)23-28-27-22-5-3-2-4-12-29(22)23/h6-11,13-14H,2-5,12H2,1H3/b18-13-.

What are the key properties of [4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-iodobenzoate?

[4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-iodobenzoate has a molecular weight of 540.36 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-iodobenzoate is sourced from PubChem (CID 75408580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).