3-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]-6-(1,3-thiazol-2-yldiazenyl)pyrazolo[1,5-a]pyrimidine-2,5,7-triamine

C17H14N12OS2 — CID 136738264

About 3-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]-6-(1,3-thiazol-2-yldiazenyl)pyrazolo[1,5-a]pyrimidine-2,5,7-triamine

3-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]-6-(1,3-thiazol-2-yldiazenyl)pyrazolo[1,5-a]pyrimidine-2,5,7-triamine (PubChem CID 136738264) has the molecular formula C17H14N12OS2 and a molecular weight of 466.52 g/mol. Its IUPAC name is 3-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]-6-(1,3-thiazol-2-yldiazenyl)pyrazolo[1,5-a]pyrimidine-2,5,7-triamine.

Molecular Properties

• Compound Name: 3-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]-6-(1,3-thiazol-2-yldiazenyl)pyrazolo[1,5-a]pyrimidine-2,5,7-triamine
• PubChem CID: 136738264
• Molecular Formula: C17H14N12OS2
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.09
• IUPAC Name: 3-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]-6-(1,3-thiazol-2-yldiazenyl)pyrazolo[1,5-a]pyrimidine-2,5,7-triamine
• SMILES: COc1ccc2nc(/N=N/c3c(N)nn4c(N)c(/N=N/c5nccs5)c(N)nc34)sc2c1
• InChI: InChI=1S/C17H14N12OS2/c1-30-7-2-3-8-9(6-7)32-17(22-8)27-25-11-13(19)28-29-14(20)10(12(18)23-15(11)29)24-26-16-21-4-5-31-16/h2-6H,20H2,1H3,(H2,18,23)(H2,19,28)/b26-24+,27-25+
• InChIKey: GFOKUFLBYRTZHF-OWUYFMIJSA-N
• XLogP: 4.38
• TPSA: 192.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]-6-(1,3-thiazol-2-yldiazenyl)pyrazolo[1,5-a]pyrimidine-2,5,7-triamine?

The IUPAC name of 3-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]-6-(1,3-thiazol-2-yldiazenyl)pyrazolo[1,5-a]pyrimidine-2,5,7-triamine (CID 136738264) is 3-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]-6-(1,3-thiazol-2-yldiazenyl)pyrazolo[1,5-a]pyrimidine-2,5,7-triamine.

What is the SMILES notation for 3-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]-6-(1,3-thiazol-2-yldiazenyl)pyrazolo[1,5-a]pyrimidine-2,5,7-triamine?

The canonical SMILES for 3-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]-6-(1,3-thiazol-2-yldiazenyl)pyrazolo[1,5-a]pyrimidine-2,5,7-triamine is COc1ccc2nc(/N=N/c3c(N)nn4c(N)c(/N=N/c5nccs5)c(N)nc34)sc2c1.

What is the InChIKey of 3-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]-6-(1,3-thiazol-2-yldiazenyl)pyrazolo[1,5-a]pyrimidine-2,5,7-triamine?

The InChIKey is GFOKUFLBYRTZHF-OWUYFMIJSA-N. The full InChI is InChI=1S/C17H14N12OS2/c1-30-7-2-3-8-9(6-7)32-17(22-8)27-25-11-13(19)28-29-14(20)10(12(18)23-15(11)29)24-26-16-21-4-5-31-16/h2-6H,20H2,1H3,(H2,18,23)(H2,19,28)/b26-24+,27-25+.

What are the key properties of 3-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]-6-(1,3-thiazol-2-yldiazenyl)pyrazolo[1,5-a]pyrimidine-2,5,7-triamine?

3-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]-6-(1,3-thiazol-2-yldiazenyl)pyrazolo[1,5-a]pyrimidine-2,5,7-triamine has a molecular weight of 466.52 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]-6-(1,3-thiazol-2-yldiazenyl)pyrazolo[1,5-a]pyrimidine-2,5,7-triamine is sourced from PubChem (CID 136738264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).