[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-morpholin-4-ylsulfonylbenzoate

C28H29N5O6S — CID 75408647

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-morpholin-4-ylsulfonylbenzoate

[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-morpholin-4-ylsulfonylbenzoate (PubChem CID 75408647) has the molecular formula C28H29N5O6S and a molecular weight of 563.64 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-morpholin-4-ylsulfonylbenzoate.

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-morpholin-4-ylsulfonylbenzoate
• PubChem CID: 75408647
• Molecular Formula: C28H29N5O6S
• Molecular Weight: 563.64 g/mol
• Exact Mass: 563.18
• 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-morpholin-4-ylsulfonylbenzoate
• SMILES: COc1cc(/C=C(/C#N)c2nnc3n2CCCCC3)ccc1OC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C28H29N5O6S/c1-37-25-18-20(17-22(19-29)27-31-30-26-5-3-2-4-12-33(26)27)6-11-24(25)39-28(34)21-7-9-23(10-8-21)40(35,36)32-13-15-38-16-14-32/h6-11,17-18H,2-5,12-16H2,1H3/b22-17-
• InChIKey: JEAXIHWVBYUART-XLNRJJMWSA-N
• XLogP: 3.32
• TPSA: 136.64 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.64
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', '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-morpholin-4-ylsulfonylbenzoate?

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-morpholin-4-ylsulfonylbenzoate (CID 75408647) 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-morpholin-4-ylsulfonylbenzoate.

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-morpholin-4-ylsulfonylbenzoate?

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-morpholin-4-ylsulfonylbenzoate is COc1cc(/C=C(/C#N)c2nnc3n2CCCCC3)ccc1OC(=O)c1ccc(S(=O)(=O)N2CCOCC2)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-morpholin-4-ylsulfonylbenzoate?

The InChIKey is JEAXIHWVBYUART-XLNRJJMWSA-N. The full InChI is InChI=1S/C28H29N5O6S/c1-37-25-18-20(17-22(19-29)27-31-30-26-5-3-2-4-12-33(26)27)6-11-24(25)39-28(34)21-7-9-23(10-8-21)40(35,36)32-13-15-38-16-14-32/h6-11,17-18H,2-5,12-16H2,1H3/b22-17-.

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-morpholin-4-ylsulfonylbenzoate?

[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-morpholin-4-ylsulfonylbenzoate has a molecular weight of 563.64 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 10 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-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 75408647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).