2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(3,5-dinitrobenzoyl)-3-methylpiperazin-1-yl]ethanone

C31H28N8O6S — CID 42738099

About 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(3,5-dinitrobenzoyl)-3-methylpiperazin-1-yl]ethanone

2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(3,5-dinitrobenzoyl)-3-methylpiperazin-1-yl]ethanone (PubChem CID 42738099) has the molecular formula C31H28N8O6S and a molecular weight of 640.68 g/mol. Its IUPAC name is 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(3,5-dinitrobenzoyl)-3-methylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(3,5-dinitrobenzoyl)-3-methylpiperazin-1-yl]ethanone
• PubChem CID: 42738099
• Molecular Formula: C31H28N8O6S
• Molecular Weight: 640.68 g/mol
• Exact Mass: 640.19
• IUPAC Name: 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(3,5-dinitrobenzoyl)-3-methylpiperazin-1-yl]ethanone
• SMILES: Cc1ccc2c(c1)c1nnc(SCC(=O)N3CCN(C(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)C(C)C3)nc1n2Cc1ccccc1
• InChI: InChI=1S/C31H28N8O6S/c1-19-8-9-26-25(12-19)28-29(37(26)17-21-6-4-3-5-7-21)32-31(34-33-28)46-18-27(40)35-10-11-36(20(2)16-35)30(41)22-13-23(38(42)43)15-24(14-22)39(44)45/h3-9,12-15,20H,10-11,16-18H2,1-2H3
• InChIKey: FXMMZQDEFOLESE-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 170.50 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.68
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(3,5-dinitrobenzoyl)-3-methylpiperazin-1-yl]ethanone?

The IUPAC name of 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(3,5-dinitrobenzoyl)-3-methylpiperazin-1-yl]ethanone (CID 42738099) is 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(3,5-dinitrobenzoyl)-3-methylpiperazin-1-yl]ethanone.

What is the SMILES notation for 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(3,5-dinitrobenzoyl)-3-methylpiperazin-1-yl]ethanone?

The canonical SMILES for 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(3,5-dinitrobenzoyl)-3-methylpiperazin-1-yl]ethanone is Cc1ccc2c(c1)c1nnc(SCC(=O)N3CCN(C(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)C(C)C3)nc1n2Cc1ccccc1.

What is the InChIKey of 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(3,5-dinitrobenzoyl)-3-methylpiperazin-1-yl]ethanone?

The InChIKey is FXMMZQDEFOLESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N8O6S/c1-19-8-9-26-25(12-19)28-29(37(26)17-21-6-4-3-5-7-21)32-31(34-33-28)46-18-27(40)35-10-11-36(20(2)16-35)30(41)22-13-23(38(42)43)15-24(14-22)39(44)45/h3-9,12-15,20H,10-11,16-18H2,1-2H3.

What are the key properties of 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(3,5-dinitrobenzoyl)-3-methylpiperazin-1-yl]ethanone?

2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(3,5-dinitrobenzoyl)-3-methylpiperazin-1-yl]ethanone has a molecular weight of 640.68 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(3,5-dinitrobenzoyl)-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 42738099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).