4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxynaphthalene-2,7-disulfonic acid

C13H8Cl2N4O7S2 — CID 11048924

IUPAC4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxynaphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1cc(O)c2c(Nc3nc(Cl)nc(Cl)n3)cc(S(=O)(=O)O)cc2c1
InChIInChI=1S/C13H8Cl2N4O7S2/c14-11-17-12(15)19-13(18-11)16-8-3-6(27(21,22)23)1-5-2-7(28(24,25)26)4-9(20)10(5)8/h1-4,20H,(H,21,22,23)(H,24,25,26)(H,16,17,18,19)
InChIKeyIUZQZWGADVNJMI-UHFFFAOYSA-N
MW467.27 g/mol
LogP2.27
Rot. Bonds4

About 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxynaphthalene-2,7-disulfonic acid

4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 11048924) has the molecular formula C13H8Cl2N4O7S2 and a molecular weight of 467.27 g/mol. Its IUPAC name is 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxynaphthalene-2,7-disulfonic acid
PubChem CID11048924
Molecular FormulaC13H8Cl2N4O7S2
Molecular Weight467.27 g/mol
Exact Mass465.92
IUPAC Name4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxynaphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1cc(O)c2c(Nc3nc(Cl)nc(Cl)n3)cc(S(=O)(=O)O)cc2c1
InChIInChI=1S/C13H8Cl2N4O7S2/c14-11-17-12(15)19-13(18-11)16-8-3-6(27(21,22)23)1-5-2-7(28(24,25)26)4-9(20)10(5)8/h1-4,20H,(H,21,22,23)(H,24,25,26)(H,16,17,18,19)
InChIKeyIUZQZWGADVNJMI-UHFFFAOYSA-N
XLogP2.27
TPSA179.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.27
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-7-(4-methyltrioxathietan-4-yl)naphthalene-2-sulfonic acid
CID 59079119
disodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102057857
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3-(4,5-dimethyl-2-sulfophenyl)-4-hydroxynaphthalene-2,7-disulfonic acid
CID 19966396
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135755752
Chromotropic acid sodium salt
CID 88518702
4-(ethylamino)-5-hydroxynaphthalene-2,7-disulfonic acid
CID 23320334
disodium;4,5-dihydroxynaphthalene-2,7-disulfonic acid;hydride
CID 173012475
CID 137239117
CID 137239117
trisodium;2-[[4-chloro-6-[(8-oxido-6-sulfo-3-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate
CID 101145753
4-hydroxy-5-(4-nitroanilino)naphthalene-2,7-disulfonic acid
CID 23465233
5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136703984
4-[[4-[benzyl(methyl)amino]-6-fluoro-1,3,5-triazin-2-yl]amino]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 15869336

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxynaphthalene-2,7-disulfonic acid (CID 11048924) is 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxynaphthalene-2,7-disulfonic acid is O=S(=O)(O)c1cc(O)c2c(Nc3nc(Cl)nc(Cl)n3)cc(S(=O)(=O)O)cc2c1.
What is the InChIKey of 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is IUZQZWGADVNJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N4O7S2/c14-11-17-12(15)19-13(18-11)16-8-3-6(27(21,22)23)1-5-2-7(28(24,25)26)4-9(20)10(5)8/h1-4,20H,(H,21,22,23)(H,24,25,26)(H,16,17,18,19).
What are the key properties of 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxynaphthalene-2,7-disulfonic acid?
4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 467.27 g/mol, XLogP of 2.27, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 11048924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).