5-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid

C12H7Cl3N8O3S — CID 57022345

IUPAC5-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(Nc2ncnc(Cl)n2)ccc1Nc1nc(Cl)nc(Cl)n1
InChIInChI=1S/C12H7Cl3N8O3S/c13-8-16-4-17-11(21-8)18-5-1-2-6(7(3-5)27(24,25)26)19-12-22-9(14)20-10(15)23-12/h1-4H,(H,24,25,26)(H,16,17,18,21)(H,19,20,22,23)
InChIKeyCPWWGJFJTJLTEZ-UHFFFAOYSA-N
MW449.67 g/mol
LogP2.75
Rot. Bonds5

About 5-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid

5-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid (PubChem CID 57022345) has the molecular formula C12H7Cl3N8O3S and a molecular weight of 449.67 g/mol. Its IUPAC name is 5-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name5-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
PubChem CID57022345
Molecular FormulaC12H7Cl3N8O3S
Molecular Weight449.67 g/mol
Exact Mass447.94
IUPAC Name5-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(Nc2ncnc(Cl)n2)ccc1Nc1nc(Cl)nc(Cl)n1
InChIInChI=1S/C12H7Cl3N8O3S/c13-8-16-4-17-11(21-8)18-5-1-2-6(7(3-5)27(24,25)26)19-12-22-9(14)20-10(15)23-12/h1-4H,(H,24,25,26)(H,16,17,18,21)(H,19,20,22,23)
InChIKeyCPWWGJFJTJLTEZ-UHFFFAOYSA-N
XLogP2.75
TPSA155.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.67
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-5-(methylamino)benzenesulfonic acid
CID 23532452
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[1-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 100918856
sodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydron
CID 87355454
disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride
CID 173455880
2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-methylbenzenesulfonic acid
CID 20658967
4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylbenzenesulfonic acid
CID 21343192
2-[(4-amino-9,10-dioxoanthracen-1-yl)amino]-5-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 123823277
1-amino-4-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 88944976
2-amino-4-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 89226276
disodium;bis(5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid);hydron
CID 173062773
2-amino-4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 20645251
5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6441579

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid?
The IUPAC name of 5-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid (CID 57022345) is 5-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid.
What is the SMILES notation for 5-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid?
The canonical SMILES for 5-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid is O=S(=O)(O)c1cc(Nc2ncnc(Cl)n2)ccc1Nc1nc(Cl)nc(Cl)n1.
What is the InChIKey of 5-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid?
The InChIKey is CPWWGJFJTJLTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl3N8O3S/c13-8-16-4-17-11(21-8)18-5-1-2-6(7(3-5)27(24,25)26)19-12-22-9(14)20-10(15)23-12/h1-4H,(H,24,25,26)(H,16,17,18,21)(H,19,20,22,23).
What are the key properties of 5-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid?
5-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid has a molecular weight of 449.67 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid is sourced from PubChem (CID 57022345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).