2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide

C23H25N5OS — CID 42737576

About 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide

2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide (PubChem CID 42737576) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide
• PubChem CID: 42737576
• Molecular Formula: C23H25N5OS
• Molecular Weight: 419.55 g/mol
• Exact Mass: 419.18
• IUPAC Name: 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide
• SMILES: CC(C)C(C)NC(=O)CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1
• InChI: InChI=1S/C23H25N5OS/c1-15(2)16(3)24-20(29)14-30-23-25-22-21(26-27-23)18-11-7-8-12-19(18)28(22)13-17-9-5-4-6-10-17/h4-12,15-16H,13-14H2,1-3H3,(H,24,29)
• InChIKey: HCWBJBIMNVTEGJ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.55
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide?

The IUPAC name of 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide (CID 42737576) is 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide.

What is the SMILES notation for 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide?

The canonical SMILES for 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide is CC(C)C(C)NC(=O)CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1.

What is the InChIKey of 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide?

The InChIKey is HCWBJBIMNVTEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-15(2)16(3)24-20(29)14-30-23-25-22-21(26-27-23)18-11-7-8-12-19(18)28(22)13-17-9-5-4-6-10-17/h4-12,15-16H,13-14H2,1-3H3,(H,24,29).

What are the key properties of 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide?

2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide has a molecular weight of 419.55 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide is sourced from PubChem (CID 42737576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).