6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-7,8a-dihydro-1H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C₂₄H₃₇N₅O₃S — CID 59101934

About 6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-7,8a-dihydro-1H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-7,8a-dihydro-1H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 59101934) has the molecular formula C₂₄H₃₇N₅O₃S and a molecular weight of 475.66 g/mol. Its IUPAC name is 6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-7,8a-dihydro-1H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

• Compound Name: 6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-7,8a-dihydro-1H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
• PubChem CID: 59101934
• Molecular Formula: C₂₄H₃₇N₅O₃S
• Molecular Weight: 475.66 g/mol
• Exact Mass: 475.26
• IUPAC Name: 6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-7,8a-dihydro-1H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
• SMILES: CCCCCCCCCCCCC(Oc1ccc([N+](=O)[O-])cc1)C1=NNC2SCC(C)=NN12
• InChI: InChI=1S/C24H37N5O3S/c1-3-4-5-6-7-8-9-10-11-12-13-22(32-21-16-14-20(15-17-21)29(30)31)23-25-26-24-28(23)27-19(2)18-33-24/h14-17,22,24,26H,3-13,18H2,1-2H3
• InChIKey: MAFZCBNXMPXMKS-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 92.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.66
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-7,8a-dihydro-1H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?

The IUPAC name of 6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-7,8a-dihydro-1H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 59101934) is 6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-7,8a-dihydro-1H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

What is the SMILES notation for 6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-7,8a-dihydro-1H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?

The canonical SMILES for 6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-7,8a-dihydro-1H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CCCCCCCCCCCCC(Oc1ccc([N+](=O)[O-])cc1)C1=NNC2SCC(C)=NN12.

What is the InChIKey of 6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-7,8a-dihydro-1H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?

The InChIKey is MAFZCBNXMPXMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O3S/c1-3-4-5-6-7-8-9-10-11-12-13-22(32-21-16-14-20(15-17-21)29(30)31)23-25-26-24-28(23)27-19(2)18-33-24/h14-17,22,24,26H,3-13,18H2,1-2H3.

What are the key properties of 6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-7,8a-dihydro-1H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?

6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-7,8a-dihydro-1H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 475.66 g/mol, XLogP of 6.28, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-7,8a-dihydro-1H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 59101934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 59101934 — identifiers, structure, computed properties (public domain)

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