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

C13H8F2N4O7S2 — CID 54329765

IUPAC1-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]-4-hydroxynaphthalene-2,3-disulfonic acid
SMILESO=S(=O)(O)c1c(S(=O)(=O)O)c(Nc2nc(F)nc(F)n2)c2ccccc2c1O
InChIInChI=1S/C13H8F2N4O7S2/c14-11-17-12(15)19-13(18-11)16-7-5-3-1-2-4-6(5)8(20)10(28(24,25)26)9(7)27(21,22)23/h1-4,20H,(H,21,22,23)(H,24,25,26)(H,16,17,18,19)
InChIKeySXMPVLPTBIPLLC-UHFFFAOYSA-N
MW434.36 g/mol
LogP1.25
Rot. Bonds4

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

1-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]-4-hydroxynaphthalene-2,3-disulfonic acid (PubChem CID 54329765) has the molecular formula C13H8F2N4O7S2 and a molecular weight of 434.36 g/mol. Its IUPAC name is 1-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]-4-hydroxynaphthalene-2,3-disulfonic acid.

Molecular Properties

Compound Name1-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]-4-hydroxynaphthalene-2,3-disulfonic acid
PubChem CID54329765
Molecular FormulaC13H8F2N4O7S2
Molecular Weight434.36 g/mol
Exact Mass433.98
IUPAC Name1-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]-4-hydroxynaphthalene-2,3-disulfonic acid
SMILESO=S(=O)(O)c1c(S(=O)(=O)O)c(Nc2nc(F)nc(F)n2)c2ccccc2c1O
InChIInChI=1S/C13H8F2N4O7S2/c14-11-17-12(15)19-13(18-11)16-7-5-3-1-2-4-6(5)8(20)10(28(24,25)26)9(7)27(21,22)23/h1-4,20H,(H,21,22,23)(H,24,25,26)(H,16,17,18,19)
InChIKeySXMPVLPTBIPLLC-UHFFFAOYSA-N
XLogP1.25
TPSA179.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid
CID 19897307
2-[[4-fluoro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 147198923
7-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 19422368
4-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid
CID 59858293
1,3-dihydroxyanthracene-2-sulfonic acid
CID 91522972
2-(1,3,5-triazin-2-ylamino)naphthalene-1-sulfonic acid
CID 88646684
3-amino-4-benzoyl-1-hydroxynaphthalene-2-sulfonic acid
CID 88705852
sodium 12-hydroxy-6,11-dioxotetracene-5-sulfonic acid
CID 54604227
2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid
CID 58879252
4-amino-3-[[4-[(4-anilino-6-fluoro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid
CID 137006073
N-[7-[[5-[[4-fluoro-6-[(1-sulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid
CID 137171745
pyrene-4,5,9,10-tetrasulfonic acid
CID 164519440

Frequently Asked Questions

What is the IUPAC name of 1-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]-4-hydroxynaphthalene-2,3-disulfonic acid?
The IUPAC name of 1-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]-4-hydroxynaphthalene-2,3-disulfonic acid (CID 54329765) is 1-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]-4-hydroxynaphthalene-2,3-disulfonic acid.
What is the SMILES notation for 1-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]-4-hydroxynaphthalene-2,3-disulfonic acid?
The canonical SMILES for 1-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]-4-hydroxynaphthalene-2,3-disulfonic acid is O=S(=O)(O)c1c(S(=O)(=O)O)c(Nc2nc(F)nc(F)n2)c2ccccc2c1O.
What is the InChIKey of 1-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]-4-hydroxynaphthalene-2,3-disulfonic acid?
The InChIKey is SXMPVLPTBIPLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N4O7S2/c14-11-17-12(15)19-13(18-11)16-7-5-3-1-2-4-6(5)8(20)10(28(24,25)26)9(7)27(21,22)23/h1-4,20H,(H,21,22,23)(H,24,25,26)(H,16,17,18,19).
What are the key properties of 1-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]-4-hydroxynaphthalene-2,3-disulfonic acid?
1-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]-4-hydroxynaphthalene-2,3-disulfonic acid has a molecular weight of 434.36 g/mol, XLogP of 1.25, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]-4-hydroxynaphthalene-2,3-disulfonic acid is sourced from PubChem (CID 54329765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).