5-[[4-[6-tert-butyl-7-[[3-(trioxidanylsulfanylsulfonyl)-1,2,4-thiadiazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonic acid

C23H21N9O12S5 — CID 135964689

About 5-[[4-[6-tert-butyl-7-[[3-(trioxidanylsulfanylsulfonyl)-1,2,4-thiadiazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonic acid

5-[[4-[6-tert-butyl-7-[[3-(trioxidanylsulfanylsulfonyl)-1,2,4-thiadiazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonic acid (PubChem CID 135964689) has the molecular formula C23H21N9O12S5 and a molecular weight of 775.81 g/mol. Its IUPAC name is 5-[[4-[6-tert-butyl-7-[[3-(trioxidanylsulfanylsulfonyl)-1,2,4-thiadiazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 5-[[4-[6-tert-butyl-7-[[3-(trioxidanylsulfanylsulfonyl)-1,2,4-thiadiazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonic acid
• PubChem CID: 135964689
• Molecular Formula: C23H21N9O12S5
• Molecular Weight: 775.81 g/mol
• Exact Mass: 774.99
• IUPAC Name: 5-[[4-[6-tert-butyl-7-[[3-(trioxidanylsulfanylsulfonyl)-1,2,4-thiadiazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonic acid
• SMILES: CC(C)(C)c1[nH]n2nc(-c3ccc(NC(=O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4)cc3)nc2c1/N=N/c1nc(S(=O)(=O)SOOO)ns1
• InChI: InChI=1S/C23H21N9O12S5/c1-23(2,3)17-16(27-28-21-26-22(31-45-21)49(41,42)46-44-43-34)19-25-18(30-32(19)29-17)11-4-6-13(7-5-11)24-20(33)12-8-14(47(35,36)37)10-15(9-12)48(38,39)40/h4-10,29,34H,1-3H3,(H,24,33)(H,35,36,37)(H,38,39,40)/b28-27+
• InChIKey: OFSBYEOENIGCKC-BYYHNAKLSA-N
• XLogP: 3.79
• TPSA: 307.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.81
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[6-tert-butyl-7-[[3-(trioxidanylsulfanylsulfonyl)-1,2,4-thiadiazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonic acid?

The IUPAC name of 5-[[4-[6-tert-butyl-7-[[3-(trioxidanylsulfanylsulfonyl)-1,2,4-thiadiazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonic acid (CID 135964689) is 5-[[4-[6-tert-butyl-7-[[3-(trioxidanylsulfanylsulfonyl)-1,2,4-thiadiazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonic acid.

What is the SMILES notation for 5-[[4-[6-tert-butyl-7-[[3-(trioxidanylsulfanylsulfonyl)-1,2,4-thiadiazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonic acid?

The canonical SMILES for 5-[[4-[6-tert-butyl-7-[[3-(trioxidanylsulfanylsulfonyl)-1,2,4-thiadiazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonic acid is CC(C)(C)c1[nH]n2nc(-c3ccc(NC(=O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4)cc3)nc2c1/N=N/c1nc(S(=O)(=O)SOOO)ns1.

What is the InChIKey of 5-[[4-[6-tert-butyl-7-[[3-(trioxidanylsulfanylsulfonyl)-1,2,4-thiadiazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonic acid?

The InChIKey is OFSBYEOENIGCKC-BYYHNAKLSA-N. The full InChI is InChI=1S/C23H21N9O12S5/c1-23(2,3)17-16(27-28-21-26-22(31-45-21)49(41,42)46-44-43-34)19-25-18(30-32(19)29-17)11-4-6-13(7-5-11)24-20(33)12-8-14(47(35,36)37)10-15(9-12)48(38,39)40/h4-10,29,34H,1-3H3,(H,24,33)(H,35,36,37)(H,38,39,40)/b28-27+.

What are the key properties of 5-[[4-[6-tert-butyl-7-[[3-(trioxidanylsulfanylsulfonyl)-1,2,4-thiadiazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonic acid?

5-[[4-[6-tert-butyl-7-[[3-(trioxidanylsulfanylsulfonyl)-1,2,4-thiadiazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonic acid has a molecular weight of 775.81 g/mol, XLogP of 3.79, 11 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[6-tert-butyl-7-[[3-(trioxidanylsulfanylsulfonyl)-1,2,4-thiadiazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 135964689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).