2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

C27H33N5O4S — CID 3347750

About 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 3347750) has the molecular formula C27H33N5O4S and a molecular weight of 523.66 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
• PubChem CID: 3347750
• Molecular Formula: C27H33N5O4S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.23
• IUPAC Name: 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
• SMILES: COc1cc(C=NNC(=O)CSc2nnc(-c3ccc(C)cc3)n2C2CCCCC2)cc(OC)c1OC
• InChI: InChI=1S/C27H33N5O4S/c1-18-10-12-20(13-11-18)26-30-31-27(32(26)21-8-6-5-7-9-21)37-17-24(33)29-28-16-19-14-22(34-2)25(36-4)23(15-19)35-3/h10-16,21H,5-9,17H2,1-4H3,(H,29,33)
• InChIKey: XQDJUFGTDWDTRE-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 99.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (CID 3347750) is 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is COc1cc(C=NNC(=O)CSc2nnc(-c3ccc(C)cc3)n2C2CCCCC2)cc(OC)c1OC.

What is the InChIKey of 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?

The InChIKey is XQDJUFGTDWDTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4S/c1-18-10-12-20(13-11-18)26-30-31-27(32(26)21-8-6-5-7-9-21)37-17-24(33)29-28-16-19-14-22(34-2)25(36-4)23(15-19)35-3/h10-16,21H,5-9,17H2,1-4H3,(H,29,33).

What are the key properties of 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?

2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 523.66 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 3347750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).