hexasodium;5-[[4-[6-tert-butyl-7-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;5-[[4-[6-tert-butyl-7-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;2-[2-[1-(3-carboxylatopropanoylamino)propan-2-yl]-7-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-6-yl]benzoate

C71H61N27Na6O19S7 — CID 158103352

About hexasodium;5-[[4-[6-tert-butyl-7-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;5-[[4-[6-tert-butyl-7-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;2-[2-[1-(3-carboxylatopropanoylamino)propan-2-yl]-7-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-6-yl]benzoate

hexasodium;5-[[4-[6-tert-butyl-7-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;5-[[4-[6-tert-butyl-7-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;2-[2-[1-(3-carboxylatopropanoylamino)propan-2-yl]-7-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-6-yl]benzoate (PubChem CID 158103352) has the molecular formula C71H61N27Na6O19S7 and a molecular weight of 1958.85 g/mol. Its IUPAC name is hexasodium;5-[[4-[6-tert-butyl-7-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;5-[[4-[6-tert-butyl-7-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;2-[2-[1-(3-carboxylatopropanoylamino)propan-2-yl]-7-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-6-yl]benzoate.

Molecular Properties

• Compound Name: hexasodium;5-[[4-[6-tert-butyl-7-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;5-[[4-[6-tert-butyl-7-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;2-[2-[1-(3-carboxylatopropanoylamino)propan-2-yl]-7-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-6-yl]benzoate
• PubChem CID: 158103352
• Molecular Formula: C71H61N27Na6O19S7
• Molecular Weight: 1958.85 g/mol
• Exact Mass: 1957.21
• IUPAC Name: hexasodium;5-[[4-[6-tert-butyl-7-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;5-[[4-[6-tert-butyl-7-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;2-[2-[1-(3-carboxylatopropanoylamino)propan-2-yl]-7-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-6-yl]benzoate
• SMILES: Cc1nnc(/N=N/c2c(-c3ccccc3C(=O)[O-])[nH]n3nc(C(C)CNC(=O)CCC(=O)[O-])nc23)s1.Cc1nsc(/N=N/c2c(C(C)(C)C)[nH]n3nc(-c4ccc(NC(=O)c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c5)cc4)nc23)n1.[C-]#[N+]c1c(C)nsc1/N=N/c1c(C(C)(C)C)[nH]n2nc(-c3ccc(NC(=O)c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4)cc3)nc12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C26H23N9O7S3.C24H23N9O7S3.C21H21N9O5S.6Na/c1-13-19(27-5)25(43-34-13)31-30-20-21(26(2,3)4)32-35-23(20)29-22(33-35)14-6-8-16(9-7-14)28-24(36)15-10-17(44(37,38)39)12-18(11-15)45(40,41)42;1-12-25-23(41-32-12)29-28-18-19(24(2,3)4)30-33-21(18)27-20(31-33)13-5-7-15(8-6-13)26-22(34)14-9-16(42(35,36)37)11-17(10-14)43(38,39)40;1-10(9-22-14(31)7-8-15(32)33)18-23-19-17(25-27-21-26-24-11(2)36-21)16(28-30(19)29-18)12-5-3-4-6-13(12)20(34)35;;;;;;/h6-12,32H,1-4H3,(H,28,36)(H,37,38,39)(H,40,41,42);5-11,30H,1-4H3,(H,26,34)(H,35,36,37)(H,38,39,40);3-6,10,28H,7-9H2,1-2H3,(H,22,31)(H,32,33)(H,34,35);;;;;;/q;;;6*+1/p-6/b31-30+;29-28+;27-25+
• InChIKey: KDTPFYPWDZNZFF-PQAVGBCUSA-H
• XLogP: -9.09
• TPSA: 677.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 42
• Rotatable Bonds: 24
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1958.85
LogP ≤ 5	-9.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 hexasodium;5-[[4-[6-tert-butyl-7-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;5-[[4-[6-tert-butyl-7-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;2-[2-[1-(3-carboxylatopropanoylamino)propan-2-yl]-7-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-6-yl]benzoate?

The IUPAC name of hexasodium;5-[[4-[6-tert-butyl-7-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;5-[[4-[6-tert-butyl-7-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;2-[2-[1-(3-carboxylatopropanoylamino)propan-2-yl]-7-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-6-yl]benzoate (CID 158103352) is hexasodium;5-[[4-[6-tert-butyl-7-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;5-[[4-[6-tert-butyl-7-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;2-[2-[1-(3-carboxylatopropanoylamino)propan-2-yl]-7-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-6-yl]benzoate.

What is the SMILES notation for hexasodium;5-[[4-[6-tert-butyl-7-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;5-[[4-[6-tert-butyl-7-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;2-[2-[1-(3-carboxylatopropanoylamino)propan-2-yl]-7-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-6-yl]benzoate?

The canonical SMILES for hexasodium;5-[[4-[6-tert-butyl-7-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;5-[[4-[6-tert-butyl-7-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;2-[2-[1-(3-carboxylatopropanoylamino)propan-2-yl]-7-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-6-yl]benzoate is Cc1nnc(/N=N/c2c(-c3ccccc3C(=O)[O-])[nH]n3nc(C(C)CNC(=O)CCC(=O)[O-])nc23)s1.Cc1nsc(/N=N/c2c(C(C)(C)C)[nH]n3nc(-c4ccc(NC(=O)c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c5)cc4)nc23)n1.[C-]#[N+]c1c(C)nsc1/N=N/c1c(C(C)(C)C)[nH]n2nc(-c3ccc(NC(=O)c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4)cc3)nc12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of hexasodium;5-[[4-[6-tert-butyl-7-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;5-[[4-[6-tert-butyl-7-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;2-[2-[1-(3-carboxylatopropanoylamino)propan-2-yl]-7-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-6-yl]benzoate?

The InChIKey is KDTPFYPWDZNZFF-PQAVGBCUSA-H. The full InChI is InChI=1S/C26H23N9O7S3.C24H23N9O7S3.C21H21N9O5S.6Na/c1-13-19(27-5)25(43-34-13)31-30-20-21(26(2,3)4)32-35-23(20)29-22(33-35)14-6-8-16(9-7-14)28-24(36)15-10-17(44(37,38)39)12-18(11-15)45(40,41)42;1-12-25-23(41-32-12)29-28-18-19(24(2,3)4)30-33-21(18)27-20(31-33)13-5-7-15(8-6-13)26-22(34)14-9-16(42(35,36)37)11-17(10-14)43(38,39)40;1-10(9-22-14(31)7-8-15(32)33)18-23-19-17(25-27-21-26-24-11(2)36-21)16(28-30(19)29-18)12-5-3-4-6-13(12)20(34)35;;;;;;/h6-12,32H,1-4H3,(H,28,36)(H,37,38,39)(H,40,41,42);5-11,30H,1-4H3,(H,26,34)(H,35,36,37)(H,38,39,40);3-6,10,28H,7-9H2,1-2H3,(H,22,31)(H,32,33)(H,34,35);;;;;;/q;;;6*+1/p-6/b31-30+;29-28+;27-25+;;;;;;.

What are the key properties of hexasodium;5-[[4-[6-tert-butyl-7-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;5-[[4-[6-tert-butyl-7-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;2-[2-[1-(3-carboxylatopropanoylamino)propan-2-yl]-7-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-6-yl]benzoate?

hexasodium;5-[[4-[6-tert-butyl-7-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;5-[[4-[6-tert-butyl-7-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;2-[2-[1-(3-carboxylatopropanoylamino)propan-2-yl]-7-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-6-yl]benzoate has a molecular weight of 1958.85 g/mol, XLogP of -9.09, 24 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for hexasodium;5-[[4-[6-tert-butyl-7-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;5-[[4-[6-tert-butyl-7-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;2-[2-[1-(3-carboxylatopropanoylamino)propan-2-yl]-7-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-6-yl]benzoate is sourced from PubChem (CID 158103352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).