N-[3-(6-anilinoperoxysulfanyl-5-chloro-7-cyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)phenyl]-2-(2,4-dimethylphenoxy)butanamide

C30H27ClN6O4S — CID 20669695

About N-[3-(6-anilinoperoxysulfanyl-5-chloro-7-cyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)phenyl]-2-(2,4-dimethylphenoxy)butanamide

N-[3-(6-anilinoperoxysulfanyl-5-chloro-7-cyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)phenyl]-2-(2,4-dimethylphenoxy)butanamide (PubChem CID 20669695) has the molecular formula C30H27ClN6O4S and a molecular weight of 603.10 g/mol. Its IUPAC name is N-[3-(6-anilinoperoxysulfanyl-5-chloro-7-cyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)phenyl]-2-(2,4-dimethylphenoxy)butanamide.

Molecular Properties

• Compound Name: N-[3-(6-anilinoperoxysulfanyl-5-chloro-7-cyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)phenyl]-2-(2,4-dimethylphenoxy)butanamide
• PubChem CID: 20669695
• Molecular Formula: C30H27ClN6O4S
• Molecular Weight: 603.10 g/mol
• Exact Mass: 602.15
• IUPAC Name: N-[3-(6-anilinoperoxysulfanyl-5-chloro-7-cyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)phenyl]-2-(2,4-dimethylphenoxy)butanamide
• SMILES: CCC(Oc1ccc(C)cc1C)C(=O)Nc1cccc(-c2nc3c(C#N)c(SOONc4ccccc4)c(Cl)n3[nH]2)c1
• InChI: InChI=1S/C30H27ClN6O4S/c1-4-24(39-25-14-13-18(2)15-19(25)3)30(38)33-22-12-8-9-20(16-22)28-34-29-23(17-32)26(27(31)37(29)35-28)42-41-40-36-21-10-6-5-7-11-21/h5-16,24,36H,4H2,1-3H3,(H,33,38)(H,34,35)
• InChIKey: OGNOBNNCQFDZEL-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 125.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.10
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-anilinoperoxysulfanyl-5-chloro-7-cyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)phenyl]-2-(2,4-dimethylphenoxy)butanamide?

The IUPAC name of N-[3-(6-anilinoperoxysulfanyl-5-chloro-7-cyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)phenyl]-2-(2,4-dimethylphenoxy)butanamide (CID 20669695) is N-[3-(6-anilinoperoxysulfanyl-5-chloro-7-cyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)phenyl]-2-(2,4-dimethylphenoxy)butanamide.

What is the SMILES notation for N-[3-(6-anilinoperoxysulfanyl-5-chloro-7-cyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)phenyl]-2-(2,4-dimethylphenoxy)butanamide?

The canonical SMILES for N-[3-(6-anilinoperoxysulfanyl-5-chloro-7-cyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)phenyl]-2-(2,4-dimethylphenoxy)butanamide is CCC(Oc1ccc(C)cc1C)C(=O)Nc1cccc(-c2nc3c(C#N)c(SOONc4ccccc4)c(Cl)n3[nH]2)c1.

What is the InChIKey of N-[3-(6-anilinoperoxysulfanyl-5-chloro-7-cyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)phenyl]-2-(2,4-dimethylphenoxy)butanamide?

The InChIKey is OGNOBNNCQFDZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN6O4S/c1-4-24(39-25-14-13-18(2)15-19(25)3)30(38)33-22-12-8-9-20(16-22)28-34-29-23(17-32)26(27(31)37(29)35-28)42-41-40-36-21-10-6-5-7-11-21/h5-16,24,36H,4H2,1-3H3,(H,33,38)(H,34,35).

What are the key properties of N-[3-(6-anilinoperoxysulfanyl-5-chloro-7-cyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)phenyl]-2-(2,4-dimethylphenoxy)butanamide?

N-[3-(6-anilinoperoxysulfanyl-5-chloro-7-cyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)phenyl]-2-(2,4-dimethylphenoxy)butanamide has a molecular weight of 603.10 g/mol, XLogP of 7.25, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(6-anilinoperoxysulfanyl-5-chloro-7-cyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)phenyl]-2-(2,4-dimethylphenoxy)butanamide is sourced from PubChem (CID 20669695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).