2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide

C23H25N7OS — CID 16586313

About 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide

2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide (PubChem CID 16586313) has the molecular formula C23H25N7OS and a molecular weight of 447.57 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide
• PubChem CID: 16586313
• Molecular Formula: C23H25N7OS
• Molecular Weight: 447.57 g/mol
• Exact Mass: 447.18
• IUPAC Name: 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide
• SMILES: O=C(CSc1nnc(N2CCCC2)n1C1CC1)Nc1ccc(/N=N/c2ccccc2)cc1
• InChI: InChI=1S/C23H25N7OS/c31-21(24-17-8-10-19(11-9-17)26-25-18-6-2-1-3-7-18)16-32-23-28-27-22(29-14-4-5-15-29)30(23)20-12-13-20/h1-3,6-11,20H,4-5,12-16H2,(H,24,31)/b26-25+
• InChIKey: OKAHWMCNQWLFTH-OCEACIFDSA-N
• XLogP: 5.36
• TPSA: 87.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.57
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide?

The IUPAC name of 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide (CID 16586313) is 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide.

What is the SMILES notation for 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide?

The canonical SMILES for 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide is O=C(CSc1nnc(N2CCCC2)n1C1CC1)Nc1ccc(/N=N/c2ccccc2)cc1.

What is the InChIKey of 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide?

The InChIKey is OKAHWMCNQWLFTH-OCEACIFDSA-N. The full InChI is InChI=1S/C23H25N7OS/c31-21(24-17-8-10-19(11-9-17)26-25-18-6-2-1-3-7-18)16-32-23-28-27-22(29-14-4-5-15-29)30(23)20-12-13-20/h1-3,6-11,20H,4-5,12-16H2,(H,24,31)/b26-25+.

What are the key properties of 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide?

2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide has a molecular weight of 447.57 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide is sourced from PubChem (CID 16586313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).