2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide

C18H27N5OS — CID 7876526

About 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide

2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide (PubChem CID 7876526) has the molecular formula C18H27N5OS and a molecular weight of 361.52 g/mol. Its IUPAC name is 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
• PubChem CID: 7876526
• Molecular Formula: C18H27N5OS
• Molecular Weight: 361.52 g/mol
• Exact Mass: 361.19
• IUPAC Name: 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
• SMILES: Cc1cccc(C(C)C)c1NC(=O)CSc1nnc(C(C)(C)C)n1N
• InChI: InChI=1S/C18H27N5OS/c1-11(2)13-9-7-8-12(3)15(13)20-14(24)10-25-17-22-21-16(23(17)19)18(4,5)6/h7-9,11H,10,19H2,1-6H3,(H,20,24)
• InChIKey: ABGRBKQNKPKLSL-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 85.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.52
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide (CID 7876526) is 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide is Cc1cccc(C(C)C)c1NC(=O)CSc1nnc(C(C)(C)C)n1N.

What is the InChIKey of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide?

The InChIKey is ABGRBKQNKPKLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5OS/c1-11(2)13-9-7-8-12(3)15(13)20-14(24)10-25-17-22-21-16(23(17)19)18(4,5)6/h7-9,11H,10,19H2,1-6H3,(H,20,24).

What are the key properties of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide?

2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide has a molecular weight of 361.52 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 7876526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).