1-[5-[3-tert-butyl-5-(methylsulfamoyl)anilino]-2-methyl-3-pyridinyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide

C25H35N7O3S — CID 69188563

About 1-[5-[3-tert-butyl-5-(methylsulfamoyl)anilino]-2-methyl-3-pyridinyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide

1-[5-[3-tert-butyl-5-(methylsulfamoyl)anilino]-2-methyl-3-pyridinyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide (PubChem CID 69188563) has the molecular formula C25H35N7O3S and a molecular weight of 513.67 g/mol. Its IUPAC name is 1-[5-[3-tert-butyl-5-(methylsulfamoyl)anilino]-2-methyl-3-pyridinyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5-[3-tert-butyl-5-(methylsulfamoyl)anilino]-2-methyl-3-pyridinyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide
• PubChem CID: 69188563
• Molecular Formula: C25H35N7O3S
• Molecular Weight: 513.67 g/mol
• Exact Mass: 513.25
• IUPAC Name: 1-[5-[3-tert-butyl-5-(methylsulfamoyl)anilino]-2-methyl-3-pyridinyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide
• SMILES: CNS(=O)(=O)c1cc(Nc2cnc(C)c(-n3cc(C(=O)NCC(C)(C)C)nn3)c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C25H35N7O3S/c1-16-22(32-14-21(30-31-32)23(33)28-15-24(2,3)4)12-19(13-27-16)29-18-9-17(25(5,6)7)10-20(11-18)36(34,35)26-8/h9-14,26,29H,15H2,1-8H3,(H,28,33)
• InChIKey: ZOBVPTMVKKMMGT-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 130.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.67
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-tert-butyl-5-(methylsulfamoyl)anilino]-2-methyl-3-pyridinyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide?

The IUPAC name of 1-[5-[3-tert-butyl-5-(methylsulfamoyl)anilino]-2-methyl-3-pyridinyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide (CID 69188563) is 1-[5-[3-tert-butyl-5-(methylsulfamoyl)anilino]-2-methyl-3-pyridinyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide.

What is the SMILES notation for 1-[5-[3-tert-butyl-5-(methylsulfamoyl)anilino]-2-methyl-3-pyridinyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide?

The canonical SMILES for 1-[5-[3-tert-butyl-5-(methylsulfamoyl)anilino]-2-methyl-3-pyridinyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide is CNS(=O)(=O)c1cc(Nc2cnc(C)c(-n3cc(C(=O)NCC(C)(C)C)nn3)c2)cc(C(C)(C)C)c1.

What is the InChIKey of 1-[5-[3-tert-butyl-5-(methylsulfamoyl)anilino]-2-methyl-3-pyridinyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide?

The InChIKey is ZOBVPTMVKKMMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O3S/c1-16-22(32-14-21(30-31-32)23(33)28-15-24(2,3)4)12-19(13-27-16)29-18-9-17(25(5,6)7)10-20(11-18)36(34,35)26-8/h9-14,26,29H,15H2,1-8H3,(H,28,33).

What are the key properties of 1-[5-[3-tert-butyl-5-(methylsulfamoyl)anilino]-2-methyl-3-pyridinyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide?

1-[5-[3-tert-butyl-5-(methylsulfamoyl)anilino]-2-methyl-3-pyridinyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide has a molecular weight of 513.67 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-tert-butyl-5-(methylsulfamoyl)anilino]-2-methyl-3-pyridinyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 69188563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).