2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

C24H27ClN5O3S+ — CID 135650900

About 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 135650900) has the molecular formula C24H27ClN5O3S+ and a molecular weight of 501.03 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
• PubChem CID: 135650900
• Molecular Formula: C24H27ClN5O3S+
• Molecular Weight: 501.03 g/mol
• Exact Mass: 500.15
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
• SMILES: COc1cc(/C=N/NC(=O)CSc2n[nH]c(-c3ccc(Cl)cc3)[n+]2C2CCCCC2)ccc1O
• InChI: InChI=1S/C24H26ClN5O3S/c1-33-21-13-16(7-12-20(21)31)14-26-27-22(32)15-34-24-29-28-23(17-8-10-18(25)11-9-17)30(24)19-5-3-2-4-6-19/h7-14,19H,2-6,15H2,1H3,(H2,26,27,31,32)/p+1
• InChIKey: GDJIMYGYGWAFHW-UHFFFAOYSA-O
• XLogP: 4.48
• TPSA: 103.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.03
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (CID 135650900) is 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)CSc2n[nH]c(-c3ccc(Cl)cc3)[n+]2C2CCCCC2)ccc1O.

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

The InChIKey is GDJIMYGYGWAFHW-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H26ClN5O3S/c1-33-21-13-16(7-12-20(21)31)14-26-27-22(32)15-34-24-29-28-23(17-8-10-18(25)11-9-17)30(24)19-5-3-2-4-6-19/h7-14,19H,2-6,15H2,1H3,(H2,26,27,31,32)/p+1.

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

2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 501.03 g/mol, XLogP of 4.48, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135650900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).