sodium 2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate

C19H12Cl3N8NaO4S — CID 102057848

IUPACsodium 2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate
SMILESCC1=NN(c2ccccc2Cl)C(=O)C1/N=N/c1cc(Nc2nc(Cl)nc(Cl)n2)ccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C19H13Cl3N8O4S.Na/c1-9-15(16(31)30(29-9)13-5-3-2-4-11(13)20)28-27-12-8-10(6-7-14(12)35(32,33)34)23-19-25-17(21)24-18(22)26-19;/h2-8,15H,1H3,(H,32,33,34)(H,23,24,25,26);/q;+1/p-1/b28-27+;
InChIKeyMOYKKFMVRCUCDN-RXQWRGDBSA-M
MW577.77 g/mol
LogP1.36
Rot. Bonds6

About sodium 2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate

sodium 2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate (PubChem CID 102057848) has the molecular formula C19H12Cl3N8NaO4S and a molecular weight of 577.77 g/mol. Its IUPAC name is sodium 2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate.

Molecular Properties

Compound Namesodium 2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate
PubChem CID102057848
Molecular FormulaC19H12Cl3N8NaO4S
Molecular Weight577.77 g/mol
Exact Mass575.97
IUPAC Namesodium 2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate
SMILESCC1=NN(c2ccccc2Cl)C(=O)C1/N=N/c1cc(Nc2nc(Cl)nc(Cl)n2)ccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C19H13Cl3N8O4S.Na/c1-9-15(16(31)30(29-9)13-5-3-2-4-11(13)20)28-27-12-8-10(6-7-14(12)35(32,33)34)23-19-25-17(21)24-18(22)26-19;/h2-8,15H,1H3,(H,32,33,34)(H,23,24,25,26);/q;+1/p-1/b28-27+;
InChIKeyMOYKKFMVRCUCDN-RXQWRGDBSA-M
XLogP1.36
TPSA165.29 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.77
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate?
The IUPAC name of sodium 2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate (CID 102057848) is sodium 2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate.
What is the SMILES notation for sodium 2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate?
The canonical SMILES for sodium 2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate is CC1=NN(c2ccccc2Cl)C(=O)C1/N=N/c1cc(Nc2nc(Cl)nc(Cl)n2)ccc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate?
The InChIKey is MOYKKFMVRCUCDN-RXQWRGDBSA-M. The full InChI is InChI=1S/C19H13Cl3N8O4S.Na/c1-9-15(16(31)30(29-9)13-5-3-2-4-11(13)20)28-27-12-8-10(6-7-14(12)35(32,33)34)23-19-25-17(21)24-18(22)26-19;/h2-8,15H,1H3,(H,32,33,34)(H,23,24,25,26);/q;+1/p-1/b28-27+;.
What are the key properties of sodium 2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate?
sodium 2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate has a molecular weight of 577.77 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate is sourced from PubChem (CID 102057848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).