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

C29H37N5O5S — CID 86346036

About 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-methyl-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-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 86346036) has the molecular formula C29H37N5O5S and a molecular weight of 567.71 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-methyl-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-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 86346036
• Molecular Formula: C29H37N5O5S
• Molecular Weight: 567.71 g/mol
• Exact Mass: 567.25
• IUPAC Name: 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: COc1ccc(/C=N/n2c(C)nnc2SCC(=O)c2cc(N3CCOCC3)c(OC)c(C(C)(C)C)c2)cc1OC
• InChI: InChI=1S/C29H37N5O5S/c1-19-31-32-28(34(19)30-17-20-8-9-25(36-5)26(14-20)37-6)40-18-24(35)21-15-22(29(2,3)4)27(38-7)23(16-21)33-10-12-39-13-11-33/h8-9,14-17H,10-13,18H2,1-7H3/b30-17+
• InChIKey: MXRRIQOQNMFPTK-OCSSWDANSA-N
• XLogP: 4.60
• TPSA: 100.30 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.71
LogP ≤ 5	4.60
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-methyl-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-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 86346036) is 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-methyl-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-methyl-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-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(/C=N/n2c(C)nnc2SCC(=O)c2cc(N3CCOCC3)c(OC)c(C(C)(C)C)c2)cc1OC.

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

The InChIKey is MXRRIQOQNMFPTK-OCSSWDANSA-N. The full InChI is InChI=1S/C29H37N5O5S/c1-19-31-32-28(34(19)30-17-20-8-9-25(36-5)26(14-20)37-6)40-18-24(35)21-15-22(29(2,3)4)27(38-7)23(16-21)33-10-12-39-13-11-33/h8-9,14-17H,10-13,18H2,1-7H3/b30-17+.

What are the key properties of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-methyl-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-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 567.71 g/mol, XLogP of 4.60, 10 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-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 86346036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).