5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide

C25H29N5OS — CID 42738560

About 5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide

5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide (PubChem CID 42738560) has the molecular formula C25H29N5OS and a molecular weight of 447.61 g/mol. Its IUPAC name is 5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide.

Molecular Properties

• Compound Name: 5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide
• PubChem CID: 42738560
• Molecular Formula: C25H29N5OS
• Molecular Weight: 447.61 g/mol
• Exact Mass: 447.21
• IUPAC Name: 5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide
• SMILES: Cc1ccccc1Cn1c2ccccc2c2nnc(SCCCCC(=O)NC(C)C)nc21
• InChI: InChI=1S/C25H29N5OS/c1-17(2)26-22(31)14-8-9-15-32-25-27-24-23(28-29-25)20-12-6-7-13-21(20)30(24)16-19-11-5-4-10-18(19)3/h4-7,10-13,17H,8-9,14-16H2,1-3H3,(H,26,31)
• InChIKey: TUZBJWDWLGYTLP-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.61
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide?

The IUPAC name of 5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide (CID 42738560) is 5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide.

What is the SMILES notation for 5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide?

The canonical SMILES for 5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide is Cc1ccccc1Cn1c2ccccc2c2nnc(SCCCCC(=O)NC(C)C)nc21.

What is the InChIKey of 5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide?

The InChIKey is TUZBJWDWLGYTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5OS/c1-17(2)26-22(31)14-8-9-15-32-25-27-24-23(28-29-25)20-12-6-7-13-21(20)30(24)16-19-11-5-4-10-18(19)3/h4-7,10-13,17H,8-9,14-16H2,1-3H3,(H,26,31).

What are the key properties of 5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide?

5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide has a molecular weight of 447.61 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide is sourced from PubChem (CID 42738560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).