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

C26H31N5OS — CID 42738772

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

N-butyl-5-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide (PubChem CID 42738772) has the molecular formula C26H31N5OS and a molecular weight of 461.64 g/mol. Its IUPAC name is N-butyl-5-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide.

Molecular Properties

• Compound Name: N-butyl-5-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
• PubChem CID: 42738772
• Molecular Formula: C26H31N5OS
• Molecular Weight: 461.64 g/mol
• Exact Mass: 461.22
• IUPAC Name: N-butyl-5-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
• SMILES: CCCCNC(=O)CCCCSc1nnc2c3ccccc3n(Cc3ccc(C)cc3)c2n1
• InChI: InChI=1S/C26H31N5OS/c1-3-4-16-27-23(32)11-7-8-17-33-26-28-25-24(29-30-26)21-9-5-6-10-22(21)31(25)18-20-14-12-19(2)13-15-20/h5-6,9-10,12-15H,3-4,7-8,11,16-18H2,1-2H3,(H,27,32)
• InChIKey: UNRYDVPLFQDPRF-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.64
LogP ≤ 5	5.51
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 N-butyl-5-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide?

The IUPAC name of N-butyl-5-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide (CID 42738772) is N-butyl-5-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide.

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

The canonical SMILES for N-butyl-5-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide is CCCCNC(=O)CCCCSc1nnc2c3ccccc3n(Cc3ccc(C)cc3)c2n1.

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

The InChIKey is UNRYDVPLFQDPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5OS/c1-3-4-16-27-23(32)11-7-8-17-33-26-28-25-24(29-30-26)21-9-5-6-10-22(21)31(25)18-20-14-12-19(2)13-15-20/h5-6,9-10,12-15H,3-4,7-8,11,16-18H2,1-2H3,(H,27,32).

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

N-butyl-5-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide has a molecular weight of 461.64 g/mol, XLogP of 5.51, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-5-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide is sourced from PubChem (CID 42738772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).