1-diazohexa-1,2,3,4,5-pentaene;6-(3,4-dimethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;hepta-1,2,3,4,5,6-hexaene

C30H20N6O2S — CID 157062973

About 1-diazohexa-1,2,3,4,5-pentaene;6-(3,4-dimethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;hepta-1,2,3,4,5,6-hexaene

1-diazohexa-1,2,3,4,5-pentaene;6-(3,4-dimethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;hepta-1,2,3,4,5,6-hexaene (PubChem CID 157062973) has the molecular formula C30H20N6O2S and a molecular weight of 528.60 g/mol. Its IUPAC name is 1-diazohexa-1,2,3,4,5-pentaene;6-(3,4-dimethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;hepta-1,2,3,4,5,6-hexaene.

Molecular Properties

• Compound Name: 1-diazohexa-1,2,3,4,5-pentaene;6-(3,4-dimethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;hepta-1,2,3,4,5,6-hexaene
• PubChem CID: 157062973
• Molecular Formula: C30H20N6O2S
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.14
• IUPAC Name: 1-diazohexa-1,2,3,4,5-pentaene;6-(3,4-dimethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;hepta-1,2,3,4,5,6-hexaene
• SMILES: C=C=C=C=C=C=C.C=C=C=C=C=C=[N+]=[N-].COc1ccc(-c2nn3c(-c4ccccc4)nnc3s2)cc1OC
• InChI: InChI=1S/C17H14N4O2S.C7H4.C6H2N2/c1-22-13-9-8-12(10-14(13)23-2)16-20-21-15(18-19-17(21)24-16)11-6-4-3-5-7-11;1-3-5-7-6-4-2;1-2-3-4-5-6-8-7/h3-10H,1-2H3;1-2H2;1H2
• InChIKey: ABNRCXMRLTZWDI-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 97.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-diazohexa-1,2,3,4,5-pentaene;6-(3,4-dimethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;hepta-1,2,3,4,5,6-hexaene?

The IUPAC name of 1-diazohexa-1,2,3,4,5-pentaene;6-(3,4-dimethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;hepta-1,2,3,4,5,6-hexaene (CID 157062973) is 1-diazohexa-1,2,3,4,5-pentaene;6-(3,4-dimethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;hepta-1,2,3,4,5,6-hexaene.

What is the SMILES notation for 1-diazohexa-1,2,3,4,5-pentaene;6-(3,4-dimethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;hepta-1,2,3,4,5,6-hexaene?

The canonical SMILES for 1-diazohexa-1,2,3,4,5-pentaene;6-(3,4-dimethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;hepta-1,2,3,4,5,6-hexaene is C=C=C=C=C=C=C.C=C=C=C=C=C=[N+]=[N-].COc1ccc(-c2nn3c(-c4ccccc4)nnc3s2)cc1OC.

What is the InChIKey of 1-diazohexa-1,2,3,4,5-pentaene;6-(3,4-dimethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;hepta-1,2,3,4,5,6-hexaene?

The InChIKey is ABNRCXMRLTZWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S.C7H4.C6H2N2/c1-22-13-9-8-12(10-14(13)23-2)16-20-21-15(18-19-17(21)24-16)11-6-4-3-5-7-11;1-3-5-7-6-4-2;1-2-3-4-5-6-8-7/h3-10H,1-2H3;1-2H2;1H2.

What are the key properties of 1-diazohexa-1,2,3,4,5-pentaene;6-(3,4-dimethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;hepta-1,2,3,4,5,6-hexaene?

1-diazohexa-1,2,3,4,5-pentaene;6-(3,4-dimethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;hepta-1,2,3,4,5,6-hexaene has a molecular weight of 528.60 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-diazohexa-1,2,3,4,5-pentaene;6-(3,4-dimethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;hepta-1,2,3,4,5,6-hexaene is sourced from PubChem (CID 157062973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).