sodium 4-[(3-chloro-1,2,4-benzotriazine-7-carbonyl)-oxidoazaniumyl]-2-[[1-(3-chloro-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonate

C25H17Cl2N8NaO6S — CID 71434904

IUPACsodium 4-[(3-chloro-1,2,4-benzotriazine-7-carbonyl)-oxidoazaniumyl]-2-[[1-(3-chloro-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonate
SMILESCC1=NN(c2cccc(Cl)c2C)C(=O)C1/N=N/c1cc([NH+]([O-])C(=O)c2ccc3nc(Cl)nnc3c2)ccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C25H18Cl2N8O6S.Na/c1-12-16(26)4-3-5-20(12)34-24(37)22(13(2)33-34)31-30-19-11-15(7-9-21(19)42(39,40)41)35(38)23(36)14-6-8-17-18(10-14)29-32-25(27)28-17;/h3-11,22,35H,1-2H3,(H,39,40,41);/q;+1/p-1/b31-30+;
InChIKeyZLABVTUULFQSSR-FJISBNMDSA-M
MW651.42 g/mol
LogP0.28
Rot. Bonds6

About sodium 4-[(3-chloro-1,2,4-benzotriazine-7-carbonyl)-oxidoazaniumyl]-2-[[1-(3-chloro-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonate

sodium 4-[(3-chloro-1,2,4-benzotriazine-7-carbonyl)-oxidoazaniumyl]-2-[[1-(3-chloro-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonate (PubChem CID 71434904) has the molecular formula C25H17Cl2N8NaO6S and a molecular weight of 651.42 g/mol. Its IUPAC name is sodium 4-[(3-chloro-1,2,4-benzotriazine-7-carbonyl)-oxidoazaniumyl]-2-[[1-(3-chloro-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[(3-chloro-1,2,4-benzotriazine-7-carbonyl)-oxidoazaniumyl]-2-[[1-(3-chloro-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonate
PubChem CID71434904
Molecular FormulaC25H17Cl2N8NaO6S
Molecular Weight651.42 g/mol
Exact Mass650.03
IUPAC Namesodium 4-[(3-chloro-1,2,4-benzotriazine-7-carbonyl)-oxidoazaniumyl]-2-[[1-(3-chloro-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonate
SMILESCC1=NN(c2cccc(Cl)c2C)C(=O)C1/N=N/c1cc([NH+]([O-])C(=O)c2ccc3nc(Cl)nnc3c2)ccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C25H18Cl2N8O6S.Na/c1-12-16(26)4-3-5-20(12)34-24(37)22(13(2)33-34)31-30-19-11-15(7-9-21(19)42(39,40)41)35(38)23(36)14-6-8-17-18(10-14)29-32-25(27)28-17;/h3-11,22,35H,1-2H3,(H,39,40,41);/q;+1/p-1/b31-30+;
InChIKeyZLABVTUULFQSSR-FJISBNMDSA-M
XLogP0.28
TPSA197.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.42
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 4-[(3-chloro-1,2,4-benzotriazine-7-carbonyl)-oxidoazaniumyl]-2-[[1-(3-chloro-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
hexasodium;2,5-dichloro-4-[4-[[5-[[6-chloro-2-[4-[2-[4-[[6-chloro-4-[3-[[1-(2,5-dichloro-4-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate
CID 170840262
sodium 4-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonate
CID 165359865
disodium;2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonate
CID 22842
diazanium;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate
CID 72941701
5-chloro-2-hydroxy-3-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzenesulfonate
CID 171157414
2,5-dichloro-4-[(4S)-4-[[5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 124629227
CID 131884052
CID 131884052
calcium;azane;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 170841445
CID 170851273
CID 170851273
4-chloro-3-[4-[(2,5-dichlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 3023792
CID 131883725
CID 131883725

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(3-chloro-1,2,4-benzotriazine-7-carbonyl)-oxidoazaniumyl]-2-[[1-(3-chloro-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonate?
The IUPAC name of sodium 4-[(3-chloro-1,2,4-benzotriazine-7-carbonyl)-oxidoazaniumyl]-2-[[1-(3-chloro-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonate (CID 71434904) is sodium 4-[(3-chloro-1,2,4-benzotriazine-7-carbonyl)-oxidoazaniumyl]-2-[[1-(3-chloro-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonate.
What is the SMILES notation for sodium 4-[(3-chloro-1,2,4-benzotriazine-7-carbonyl)-oxidoazaniumyl]-2-[[1-(3-chloro-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonate?
The canonical SMILES for sodium 4-[(3-chloro-1,2,4-benzotriazine-7-carbonyl)-oxidoazaniumyl]-2-[[1-(3-chloro-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonate is CC1=NN(c2cccc(Cl)c2C)C(=O)C1/N=N/c1cc([NH+]([O-])C(=O)c2ccc3nc(Cl)nnc3c2)ccc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 4-[(3-chloro-1,2,4-benzotriazine-7-carbonyl)-oxidoazaniumyl]-2-[[1-(3-chloro-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonate?
The InChIKey is ZLABVTUULFQSSR-FJISBNMDSA-M. The full InChI is InChI=1S/C25H18Cl2N8O6S.Na/c1-12-16(26)4-3-5-20(12)34-24(37)22(13(2)33-34)31-30-19-11-15(7-9-21(19)42(39,40)41)35(38)23(36)14-6-8-17-18(10-14)29-32-25(27)28-17;/h3-11,22,35H,1-2H3,(H,39,40,41);/q;+1/p-1/b31-30+;.
What are the key properties of sodium 4-[(3-chloro-1,2,4-benzotriazine-7-carbonyl)-oxidoazaniumyl]-2-[[1-(3-chloro-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonate?
sodium 4-[(3-chloro-1,2,4-benzotriazine-7-carbonyl)-oxidoazaniumyl]-2-[[1-(3-chloro-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonate has a molecular weight of 651.42 g/mol, XLogP of 0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(3-chloro-1,2,4-benzotriazine-7-carbonyl)-oxidoazaniumyl]-2-[[1-(3-chloro-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonate is sourced from PubChem (CID 71434904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).