4-[[4-chloro-6-[3-[[2-(2,5-dichloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-methylanilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

C27H22Cl3N9O4S — CID 135839761

IUPAC4-[[4-chloro-6-[3-[[2-(2,5-dichloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-methylanilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESCc1cc(Cl)c(-n2[nH]c(C)c(/N=N/c3cc(Nc4nc(Cl)nc(Nc5ccc(S(=O)(=O)O)cc5)n4)ccc3C)c2=O)cc1Cl
InChIInChI=1S/C27H22Cl3N9O4S/c1-13-4-5-17(32-27-34-25(30)33-26(35-27)31-16-6-8-18(9-7-16)44(41,42)43)11-21(13)36-37-23-15(3)38-39(24(23)40)22-12-19(28)14(2)10-20(22)29/h4-12,38H,1-3H3,(H,41,42,43)(H2,31,32,33,34,35)/b37-36+
InChIKeyHEISGCXKGHSDLE-BSRQYYOTSA-N
MW674.96 g/mol
LogP7.39
Rot. Bonds8

About 4-[[4-chloro-6-[3-[[2-(2,5-dichloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-methylanilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

4-[[4-chloro-6-[3-[[2-(2,5-dichloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-methylanilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 135839761) has the molecular formula C27H22Cl3N9O4S and a molecular weight of 674.96 g/mol. Its IUPAC name is 4-[[4-chloro-6-[3-[[2-(2,5-dichloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-methylanilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[4-chloro-6-[3-[[2-(2,5-dichloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-methylanilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
PubChem CID135839761
Molecular FormulaC27H22Cl3N9O4S
Molecular Weight674.96 g/mol
Exact Mass673.06
IUPAC Name4-[[4-chloro-6-[3-[[2-(2,5-dichloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-methylanilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESCc1cc(Cl)c(-n2[nH]c(C)c(/N=N/c3cc(Nc4nc(Cl)nc(Nc5ccc(S(=O)(=O)O)cc5)n4)ccc3C)c2=O)cc1Cl
InChIInChI=1S/C27H22Cl3N9O4S/c1-13-4-5-17(32-27-34-25(30)33-26(35-27)31-16-6-8-18(9-7-16)44(41,42)43)11-21(13)36-37-23-15(3)38-39(24(23)40)22-12-19(28)14(2)10-20(22)29/h4-12,38H,1-3H3,(H,41,42,43)(H2,31,32,33,34,35)/b37-36+
InChIKeyHEISGCXKGHSDLE-BSRQYYOTSA-N
XLogP7.39
TPSA179.61 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.96
LogP ≤ 57.39
H-Bond Donors ≤ 54
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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Related Compounds

2-[[4-chloro-6-[3-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 136783296
2,5-dichloro-4-[4-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 136845764
7-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-4-methyl-3-[(2-methyl-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 88884189
2,5-dichloro-4-[4-[[5-(4,6-dichloro-1,3,5-triazin-2-yl)-2-sulfophenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 136744380
2-[[2-(2-chloro-5-sulfophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 135979706
4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]phenolate
CID 136901535
2,5-dichloro-4-[5-methyl-3-oxo-4-[(2-sulfophenyl)diazenyl]-1H-pyrazol-2-yl]benzenesulfonic acid
CID 135823833
4-chloro-3-[4-[(4-hydroxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 136768381
4-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 59346269
4-chloro-5-methyl-2-[[5-methyl-3-oxo-2-(3-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 135564889
4-chloro-3-[5-methyl-3-oxo-4-[[4-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonic acid
CID 135686847
2,5-dichloro-4-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonic acid
CID 135502771

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-[3-[[2-(2,5-dichloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-methylanilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[4-chloro-6-[3-[[2-(2,5-dichloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-methylanilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 135839761) is 4-[[4-chloro-6-[3-[[2-(2,5-dichloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-methylanilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[4-chloro-6-[3-[[2-(2,5-dichloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-methylanilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[4-chloro-6-[3-[[2-(2,5-dichloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-methylanilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is Cc1cc(Cl)c(-n2[nH]c(C)c(/N=N/c3cc(Nc4nc(Cl)nc(Nc5ccc(S(=O)(=O)O)cc5)n4)ccc3C)c2=O)cc1Cl.
What is the InChIKey of 4-[[4-chloro-6-[3-[[2-(2,5-dichloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-methylanilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The InChIKey is HEISGCXKGHSDLE-BSRQYYOTSA-N. The full InChI is InChI=1S/C27H22Cl3N9O4S/c1-13-4-5-17(32-27-34-25(30)33-26(35-27)31-16-6-8-18(9-7-16)44(41,42)43)11-21(13)36-37-23-15(3)38-39(24(23)40)22-12-19(28)14(2)10-20(22)29/h4-12,38H,1-3H3,(H,41,42,43)(H2,31,32,33,34,35)/b37-36+.
What are the key properties of 4-[[4-chloro-6-[3-[[2-(2,5-dichloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-methylanilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
4-[[4-chloro-6-[3-[[2-(2,5-dichloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-methylanilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 674.96 g/mol, XLogP of 7.39, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-6-[3-[[2-(2,5-dichloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-methylanilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 135839761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).