tetrapotassium;5-[[4-[3-tert-butyl-4-(1,2,4-thiadiazol-5-yldiazenyl)pyrazol-1-yl]-6-(3,5-dicarboxylatoanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate

C28H19K4N11O8S — CID 23539787

IUPACtetrapotassium;5-[[4-[3-tert-butyl-4-(1,2,4-thiadiazol-5-yldiazenyl)pyrazol-1-yl]-6-(3,5-dicarboxylatoanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate
SMILESCC(C)(C)c1nn(-c2nc(Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)nc(Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)n2)cc1/N=N/c1ncns1.[K+].[K+].[K+].[K+]
InChIInChI=1S/C28H23N11O8S.4K/c1-28(2,3)19-18(36-37-27-29-11-30-48-27)10-39(38-19)26-34-24(31-16-6-12(20(40)41)4-13(7-16)21(42)43)33-25(35-26)32-17-8-14(22(44)45)5-15(9-17)23(46)47;;;;/h4-11H,1-3H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H2,31,32,33,34,35);;;;/q;4*+1/p-4/b37-36+;;;;
InChIKeyXLNDUKYONOTKFO-RTBGNPICSA-J
MW825.99 g/mol
LogP-12.42
Rot. Bonds11

About tetrapotassium;5-[[4-[3-tert-butyl-4-(1,2,4-thiadiazol-5-yldiazenyl)pyrazol-1-yl]-6-(3,5-dicarboxylatoanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate

tetrapotassium;5-[[4-[3-tert-butyl-4-(1,2,4-thiadiazol-5-yldiazenyl)pyrazol-1-yl]-6-(3,5-dicarboxylatoanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate (PubChem CID 23539787) has the molecular formula C28H19K4N11O8S and a molecular weight of 825.99 g/mol. Its IUPAC name is tetrapotassium;5-[[4-[3-tert-butyl-4-(1,2,4-thiadiazol-5-yldiazenyl)pyrazol-1-yl]-6-(3,5-dicarboxylatoanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Nametetrapotassium;5-[[4-[3-tert-butyl-4-(1,2,4-thiadiazol-5-yldiazenyl)pyrazol-1-yl]-6-(3,5-dicarboxylatoanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate
PubChem CID23539787
Molecular FormulaC28H19K4N11O8S
Molecular Weight825.99 g/mol
Exact Mass824.97
IUPAC Nametetrapotassium;5-[[4-[3-tert-butyl-4-(1,2,4-thiadiazol-5-yldiazenyl)pyrazol-1-yl]-6-(3,5-dicarboxylatoanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate
SMILESCC(C)(C)c1nn(-c2nc(Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)nc(Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)n2)cc1/N=N/c1ncns1.[K+].[K+].[K+].[K+]
InChIInChI=1S/C28H23N11O8S.4K/c1-28(2,3)19-18(36-37-27-29-11-30-48-27)10-39(38-19)26-34-24(31-16-6-12(20(40)41)4-13(7-16)21(42)43)33-25(35-26)32-17-8-14(22(44)45)5-15(9-17)23(46)47;;;;/h4-11H,1-3H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H2,31,32,33,34,35);;;;/q;4*+1/p-4/b37-36+;;;;
InChIKeyXLNDUKYONOTKFO-RTBGNPICSA-J
XLogP-12.42
TPSA291.57 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.99
LogP ≤ 5-12.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrapotassium;5-[[4-[3-tert-butyl-4-(1,2,4-thiadiazol-5-yldiazenyl)pyrazol-1-yl]-6-(3,5-dicarboxylatoanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of tetrapotassium;5-[[4-[3-tert-butyl-4-(1,2,4-thiadiazol-5-yldiazenyl)pyrazol-1-yl]-6-(3,5-dicarboxylatoanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate (CID 23539787) is tetrapotassium;5-[[4-[3-tert-butyl-4-(1,2,4-thiadiazol-5-yldiazenyl)pyrazol-1-yl]-6-(3,5-dicarboxylatoanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for tetrapotassium;5-[[4-[3-tert-butyl-4-(1,2,4-thiadiazol-5-yldiazenyl)pyrazol-1-yl]-6-(3,5-dicarboxylatoanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for tetrapotassium;5-[[4-[3-tert-butyl-4-(1,2,4-thiadiazol-5-yldiazenyl)pyrazol-1-yl]-6-(3,5-dicarboxylatoanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate is CC(C)(C)c1nn(-c2nc(Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)nc(Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)n2)cc1/N=N/c1ncns1.[K+].[K+].[K+].[K+].
What is the InChIKey of tetrapotassium;5-[[4-[3-tert-butyl-4-(1,2,4-thiadiazol-5-yldiazenyl)pyrazol-1-yl]-6-(3,5-dicarboxylatoanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate?
The InChIKey is XLNDUKYONOTKFO-RTBGNPICSA-J. The full InChI is InChI=1S/C28H23N11O8S.4K/c1-28(2,3)19-18(36-37-27-29-11-30-48-27)10-39(38-19)26-34-24(31-16-6-12(20(40)41)4-13(7-16)21(42)43)33-25(35-26)32-17-8-14(22(44)45)5-15(9-17)23(46)47;;;;/h4-11H,1-3H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H2,31,32,33,34,35);;;;/q;4*+1/p-4/b37-36+;;;;.
What are the key properties of tetrapotassium;5-[[4-[3-tert-butyl-4-(1,2,4-thiadiazol-5-yldiazenyl)pyrazol-1-yl]-6-(3,5-dicarboxylatoanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate?
tetrapotassium;5-[[4-[3-tert-butyl-4-(1,2,4-thiadiazol-5-yldiazenyl)pyrazol-1-yl]-6-(3,5-dicarboxylatoanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate has a molecular weight of 825.99 g/mol, XLogP of -12.42, 11 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrapotassium;5-[[4-[3-tert-butyl-4-(1,2,4-thiadiazol-5-yldiazenyl)pyrazol-1-yl]-6-(3,5-dicarboxylatoanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 23539787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).