N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-5-(dithiolan-3-yl)pentanamide

C25H26N6O2S2 — CID 155520115

About N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-5-(dithiolan-3-yl)pentanamide

N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-5-(dithiolan-3-yl)pentanamide (PubChem CID 155520115) has the molecular formula C25H26N6O2S2 and a molecular weight of 506.66 g/mol. Its IUPAC name is N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-5-(dithiolan-3-yl)pentanamide.

Molecular Properties

• Compound Name: N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-5-(dithiolan-3-yl)pentanamide
• PubChem CID: 155520115
• Molecular Formula: C25H26N6O2S2
• Molecular Weight: 506.66 g/mol
• Exact Mass: 506.16
• IUPAC Name: N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-5-(dithiolan-3-yl)pentanamide
• SMILES: Nc1nc(-c2ccc(NC(=O)CCCCC3CCSS3)cc2)cn2c(=O)n(-c3ccccc3)nc12
• InChI: InChI=1S/C25H26N6O2S2/c26-23-24-29-31(19-6-2-1-3-7-19)25(33)30(24)16-21(28-23)17-10-12-18(13-11-17)27-22(32)9-5-4-8-20-14-15-34-35-20/h1-3,6-7,10-13,16,20H,4-5,8-9,14-15H2,(H2,26,28)(H,27,32)
• InChIKey: CERHJURNDKCFRJ-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 107.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.66
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-5-(dithiolan-3-yl)pentanamide?

The IUPAC name of N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-5-(dithiolan-3-yl)pentanamide (CID 155520115) is N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-5-(dithiolan-3-yl)pentanamide.

What is the SMILES notation for N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-5-(dithiolan-3-yl)pentanamide?

The canonical SMILES for N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-5-(dithiolan-3-yl)pentanamide is Nc1nc(-c2ccc(NC(=O)CCCCC3CCSS3)cc2)cn2c(=O)n(-c3ccccc3)nc12.

What is the InChIKey of N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-5-(dithiolan-3-yl)pentanamide?

The InChIKey is CERHJURNDKCFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S2/c26-23-24-29-31(19-6-2-1-3-7-19)25(33)30(24)16-21(28-23)17-10-12-18(13-11-17)27-22(32)9-5-4-8-20-14-15-34-35-20/h1-3,6-7,10-13,16,20H,4-5,8-9,14-15H2,(H2,26,28)(H,27,32).

What are the key properties of N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-5-(dithiolan-3-yl)pentanamide?

N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-5-(dithiolan-3-yl)pentanamide has a molecular weight of 506.66 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-5-(dithiolan-3-yl)pentanamide is sourced from PubChem (CID 155520115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).