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

C26H31N5O4S — CID 135630589

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

2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide (PubChem CID 135630589) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
• PubChem CID: 135630589
• Molecular Formula: C26H31N5O4S
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.21
• IUPAC Name: 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
• SMILES: COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccc(C)cc3)n2C2CCCCC2)cc(OC)c1O
• InChI: InChI=1S/C26H31N5O4S/c1-17-9-11-19(12-10-17)25-29-30-26(31(25)20-7-5-4-6-8-20)36-16-23(32)28-27-15-18-13-21(34-2)24(33)22(14-18)35-3/h9-15,20,33H,4-8,16H2,1-3H3,(H,28,32)/b27-15+
• InChIKey: NBESCRQTOXIOGD-JFLMPSFJSA-N
• XLogP: 4.72
• TPSA: 110.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide (CID 135630589) is 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccc(C)cc3)n2C2CCCCC2)cc(OC)c1O.

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

The InChIKey is NBESCRQTOXIOGD-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-17-9-11-19(12-10-17)25-29-30-26(31(25)20-7-5-4-6-8-20)36-16-23(32)28-27-15-18-13-21(34-2)24(33)22(14-18)35-3/h9-15,20,33H,4-8,16H2,1-3H3,(H,28,32)/b27-15+.

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

2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 509.63 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 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-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135630589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).