trisodium;5-[[4-[6-tert-butyl-7-[[3-(2-sulfonatoethylsulfanyl)-1,2,4-thiadiazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;yttrium

C25H22N9Na3O10S5Y — CID 158918868

About trisodium;5-[[4-[6-tert-butyl-7-[[3-(2-sulfonatoethylsulfanyl)-1,2,4-thiadiazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;yttrium

trisodium;5-[[4-[6-tert-butyl-7-[[3-(2-sulfonatoethylsulfanyl)-1,2,4-thiadiazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;yttrium (PubChem CID 158918868) has the molecular formula C25H22N9Na3O10S5Y and a molecular weight of 926.71 g/mol. Its IUPAC name is trisodium;5-[[4-[6-tert-butyl-7-[[3-(2-sulfonatoethylsulfanyl)-1,2,4-thiadiazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;yttrium.

Molecular Properties

• Compound Name: trisodium;5-[[4-[6-tert-butyl-7-[[3-(2-sulfonatoethylsulfanyl)-1,2,4-thiadiazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;yttrium
• PubChem CID: 158918868
• Molecular Formula: C25H22N9Na3O10S5Y
• Molecular Weight: 926.71 g/mol
• Exact Mass: 925.88
• IUPAC Name: trisodium;5-[[4-[6-tert-butyl-7-[[3-(2-sulfonatoethylsulfanyl)-1,2,4-thiadiazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;yttrium
• 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(SCCS(=O)(=O)[O-])ns1.[Na+].[Na+].[Na+].[Y]
• InChI: InChI=1S/C25H25N9O10S5.3Na.Y/c1-25(2,3)19-18(29-30-23-28-24(33-46-23)45-8-9-47(36,37)38)21-27-20(32-34(21)31-19)13-4-6-15(7-5-13)26-22(35)14-10-16(48(39,40)41)12-17(11-14)49(42,43)44;;;;/h4-7,10-12,31H,8-9H2,1-3H3,(H,26,35)(H,36,37,38)(H,39,40,41)(H,42,43,44);;;;/q;3*+1;/p-3/b30-29+
• InChIKey: YNHSPQIQXUXUIU-LOZZYSBESA-K
• XLogP: -6.00
• TPSA: 297.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.71
LogP ≤ 5	-6.00
H-Bond Donors ≤ 5	2
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of trisodium;5-[[4-[6-tert-butyl-7-[[3-(2-sulfonatoethylsulfanyl)-1,2,4-thiadiazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;yttrium (CID 158918868) is trisodium;5-[[4-[6-tert-butyl-7-[[3-(2-sulfonatoethylsulfanyl)-1,2,4-thiadiazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;yttrium.

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

The canonical SMILES for trisodium;5-[[4-[6-tert-butyl-7-[[3-(2-sulfonatoethylsulfanyl)-1,2,4-thiadiazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;yttrium 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(SCCS(=O)(=O)[O-])ns1.[Na+].[Na+].[Na+].[Y].

What is the InChIKey of trisodium;5-[[4-[6-tert-butyl-7-[[3-(2-sulfonatoethylsulfanyl)-1,2,4-thiadiazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;yttrium?

The InChIKey is YNHSPQIQXUXUIU-LOZZYSBESA-K. The full InChI is InChI=1S/C25H25N9O10S5.3Na.Y/c1-25(2,3)19-18(29-30-23-28-24(33-46-23)45-8-9-47(36,37)38)21-27-20(32-34(21)31-19)13-4-6-15(7-5-13)26-22(35)14-10-16(48(39,40)41)12-17(11-14)49(42,43)44;;;;/h4-7,10-12,31H,8-9H2,1-3H3,(H,26,35)(H,36,37,38)(H,39,40,41)(H,42,43,44);;;;/q;3*+1;/p-3/b30-29+;;;;.

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

trisodium;5-[[4-[6-tert-butyl-7-[[3-(2-sulfonatoethylsulfanyl)-1,2,4-thiadiazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;yttrium has a molecular weight of 926.71 g/mol, XLogP of -6.00, 11 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;5-[[4-[6-tert-butyl-7-[[3-(2-sulfonatoethylsulfanyl)-1,2,4-thiadiazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;yttrium is sourced from PubChem (CID 158918868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).