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

C27H33N5O3S — CID 90465915

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

1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[[4-[(E)-(2-methylphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 90465915) has the molecular formula C27H33N5O3S and a molecular weight of 507.66 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[[4-[(E)-(2-methylphenyl)methylideneamino]-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)-(2-methylphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 90465915
• Molecular Formula: C27H33N5O3S
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.23
• IUPAC Name: 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[[4-[(E)-(2-methylphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: COc1c(N2CCOCC2)cc(C(=O)CSc2nncn2/N=C/c2ccccc2C)cc1C(C)(C)C
• InChI: InChI=1S/C27H33N5O3S/c1-19-8-6-7-9-20(19)16-29-32-18-28-30-26(32)36-17-24(33)21-14-22(27(2,3)4)25(34-5)23(15-21)31-10-12-35-13-11-31/h6-9,14-16,18H,10-13,17H2,1-5H3/b29-16+
• InChIKey: FUZOGKFRAPAVDZ-MUFRIFMGSA-N
• XLogP: 4.59
• TPSA: 81.84 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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)-(2-methylphenyl)methylideneamino]-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)-(2-methylphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 90465915) is 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[[4-[(E)-(2-methylphenyl)methylideneamino]-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)-(2-methylphenyl)methylideneamino]-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)-(2-methylphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1c(N2CCOCC2)cc(C(=O)CSc2nncn2/N=C/c2ccccc2C)cc1C(C)(C)C.

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

The InChIKey is FUZOGKFRAPAVDZ-MUFRIFMGSA-N. The full InChI is InChI=1S/C27H33N5O3S/c1-19-8-6-7-9-20(19)16-29-32-18-28-30-26(32)36-17-24(33)21-14-22(27(2,3)4)25(34-5)23(15-21)31-10-12-35-13-11-31/h6-9,14-16,18H,10-13,17H2,1-5H3/b29-16+.

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

1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[[4-[(E)-(2-methylphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 507.66 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 9 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)-(2-methylphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 90465915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).