1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C34H39N5O5S — CID 90480426

About 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 90480426) has the molecular formula C34H39N5O5S and a molecular weight of 629.78 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 90480426
• Molecular Formula: C34H39N5O5S
• Molecular Weight: 629.78 g/mol
• Exact Mass: 629.27
• IUPAC Name: 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: COc1ccc(/C=N/n2c(SCC(=O)c3cc(N4CCOCC4)c(OC)c(C(C)(C)C)c3)nnc2-c2ccccc2)cc1OC
• InChI: InChI=1S/C34H39N5O5S/c1-34(2,3)26-19-25(20-27(31(26)43-6)38-14-16-44-17-15-38)28(40)22-45-33-37-36-32(24-10-8-7-9-11-24)39(33)35-21-23-12-13-29(41-4)30(18-23)42-5/h7-13,18-21H,14-17,22H2,1-6H3/b35-21+
• InChIKey: AFLDBUFSUIRVEN-XICOUIIWSA-N
• XLogP: 5.96
• TPSA: 100.30 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	629.78
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 90480426) is 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(/C=N/n2c(SCC(=O)c3cc(N4CCOCC4)c(OC)c(C(C)(C)C)c3)nnc2-c2ccccc2)cc1OC.

What is the InChIKey of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The InChIKey is AFLDBUFSUIRVEN-XICOUIIWSA-N. The full InChI is InChI=1S/C34H39N5O5S/c1-34(2,3)26-19-25(20-27(31(26)43-6)38-14-16-44-17-15-38)28(40)22-45-33-37-36-32(24-10-8-7-9-11-24)39(33)35-21-23-12-13-29(41-4)30(18-23)42-5/h7-13,18-21H,14-17,22H2,1-6H3/b35-21+.

What are the key properties of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 629.78 g/mol, XLogP of 5.96, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 90480426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).