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

C21H21N9OS — CID 55426494

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

2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide (PubChem CID 55426494) has the molecular formula C21H21N9OS and a molecular weight of 447.53 g/mol. Its IUPAC name is 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide
• PubChem CID: 55426494
• Molecular Formula: C21H21N9OS
• Molecular Weight: 447.53 g/mol
• Exact Mass: 447.16
• IUPAC Name: 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide
• SMILES: Cc1cc(C)n(-c2nnc(SCC(=O)Nc3ccc(/N=N/c4ccccc4)cc3)n2N)n1
• InChI: InChI=1S/C21H21N9OS/c1-14-12-15(2)30(28-14)20-26-27-21(29(20)22)32-13-19(31)23-16-8-10-18(11-9-16)25-24-17-6-4-3-5-7-17/h3-12H,13,22H2,1-2H3,(H,23,31)/b25-24+
• InChIKey: GRCCMEWCPCSRRP-OCOZRVBESA-N
• XLogP: 3.94
• TPSA: 128.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.53
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide?

The IUPAC name of 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide (CID 55426494) is 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide.

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

The canonical SMILES for 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide is Cc1cc(C)n(-c2nnc(SCC(=O)Nc3ccc(/N=N/c4ccccc4)cc3)n2N)n1.

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

The InChIKey is GRCCMEWCPCSRRP-OCOZRVBESA-N. The full InChI is InChI=1S/C21H21N9OS/c1-14-12-15(2)30(28-14)20-26-27-21(29(20)22)32-13-19(31)23-16-8-10-18(11-9-16)25-24-17-6-4-3-5-7-17/h3-12H,13,22H2,1-2H3,(H,23,31)/b25-24+.

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

2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide has a molecular weight of 447.53 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide is sourced from PubChem (CID 55426494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).