N-butyl-2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide

C25H28FN5OS — CID 42738958

About N-butyl-2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide

N-butyl-2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide (PubChem CID 42738958) has the molecular formula C25H28FN5OS and a molecular weight of 465.60 g/mol. Its IUPAC name is N-butyl-2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-butyl-2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide
• PubChem CID: 42738958
• Molecular Formula: C25H28FN5OS
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.20
• IUPAC Name: N-butyl-2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide
• SMILES: CCCCNC(=O)C(CC)Sc1nnc2c3cc(C)ccc3n(Cc3ccccc3F)c2n1
• InChI: InChI=1S/C25H28FN5OS/c1-4-6-13-27-24(32)21(5-2)33-25-28-23-22(29-30-25)18-14-16(3)11-12-20(18)31(23)15-17-9-7-8-10-19(17)26/h7-12,14,21H,4-6,13,15H2,1-3H3,(H,27,32)
• InChIKey: DLWNSTQYUABBEC-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	5.26
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-2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide?

The IUPAC name of N-butyl-2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide (CID 42738958) is N-butyl-2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide.

What is the SMILES notation for N-butyl-2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide?

The canonical SMILES for N-butyl-2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide is CCCCNC(=O)C(CC)Sc1nnc2c3cc(C)ccc3n(Cc3ccccc3F)c2n1.

What is the InChIKey of N-butyl-2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide?

The InChIKey is DLWNSTQYUABBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5OS/c1-4-6-13-27-24(32)21(5-2)33-25-28-23-22(29-30-25)18-14-16(3)11-12-20(18)31(23)15-17-9-7-8-10-19(17)26/h7-12,14,21H,4-6,13,15H2,1-3H3,(H,27,32).

What are the key properties of N-butyl-2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide?

N-butyl-2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide has a molecular weight of 465.60 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 42738958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).