7-[(6-fluoro-1H-triazin-2-yl)amino]naphthalene-1,3-disulfonic acid

C13H11FN4O6S2 — CID 173374842

IUPAC7-[(6-fluoro-1H-triazin-2-yl)amino]naphthalene-1,3-disulfonic acid
SMILESO=S(=O)(O)c1cc(S(=O)(=O)O)c2cc(NN3N=CC=C(F)N3)ccc2c1
InChIInChI=1S/C13H11FN4O6S2/c14-13-3-4-15-18(17-13)16-9-2-1-8-5-10(25(19,20)21)7-12(11(8)6-9)26(22,23)24/h1-7,16-17H,(H,19,20,21)(H,22,23,24)
InChIKeyHWZRQYKIGAHBPI-UHFFFAOYSA-N
MW402.39 g/mol
LogP1.28
Rot. Bonds4

About 7-[(6-fluoro-1H-triazin-2-yl)amino]naphthalene-1,3-disulfonic acid

7-[(6-fluoro-1H-triazin-2-yl)amino]naphthalene-1,3-disulfonic acid (PubChem CID 173374842) has the molecular formula C13H11FN4O6S2 and a molecular weight of 402.39 g/mol. Its IUPAC name is 7-[(6-fluoro-1H-triazin-2-yl)amino]naphthalene-1,3-disulfonic acid.

Molecular Properties

Compound Name7-[(6-fluoro-1H-triazin-2-yl)amino]naphthalene-1,3-disulfonic acid
PubChem CID173374842
Molecular FormulaC13H11FN4O6S2
Molecular Weight402.39 g/mol
Exact Mass402.01
IUPAC Name7-[(6-fluoro-1H-triazin-2-yl)amino]naphthalene-1,3-disulfonic acid
SMILESO=S(=O)(O)c1cc(S(=O)(=O)O)c2cc(NN3N=CC=C(F)N3)ccc2c1
InChIInChI=1S/C13H11FN4O6S2/c14-13-3-4-15-18(17-13)16-9-2-1-8-5-10(25(19,20)21)7-12(11(8)6-9)26(22,23)24/h1-7,16-17H,(H,19,20,21)(H,22,23,24)
InChIKeyHWZRQYKIGAHBPI-UHFFFAOYSA-N
XLogP1.28
TPSA148.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(dicyanomethylidene)hydrazinyl]naphthalene-1,3-disulfonic acid
CID 169337655
4-methyl-6-(methylamino)naphthalene-2-sulfonic acid
CID 54239227
3-[(4,6-difluoro-1H-triazin-2-yl)amino]benzenesulfonic acid
CID 18987562
7-aminonaphthalene-1,3-disulfonic acid;tetrahydrate
CID 76962518
4-hydroxy-6-(3-methyl-4-sulfoanilino)naphthalene-2-sulfonic acid
CID 88759239
7-[[3-[[3-[[3-[[3-[(6,8-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 11788083
6-(ethylamino)naphthalene-1,3-disulfonic acid
CID 139646524
4-hydroxy-6-(1-hydroxyethylamino)naphthalene-2-sulfonic acid
CID 88791911
2-[(4,6-difluoro-1H-triazin-2-yl)amino]benzene-1,4-disulfonic acid
CID 162107550
4-hydroxy-6-[2-(2-hydroxyethylamino)ethylamino]naphthalene-2-sulfonic acid
CID 15450988
6-(3-sulfopropylamino)naphthalene-1,3-disulfonic acid
CID 138658139
sodium 7-[[4-[[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonic acid
CID 54608675

Frequently Asked Questions

What is the IUPAC name of 7-[(6-fluoro-1H-triazin-2-yl)amino]naphthalene-1,3-disulfonic acid?
The IUPAC name of 7-[(6-fluoro-1H-triazin-2-yl)amino]naphthalene-1,3-disulfonic acid (CID 173374842) is 7-[(6-fluoro-1H-triazin-2-yl)amino]naphthalene-1,3-disulfonic acid.
What is the SMILES notation for 7-[(6-fluoro-1H-triazin-2-yl)amino]naphthalene-1,3-disulfonic acid?
The canonical SMILES for 7-[(6-fluoro-1H-triazin-2-yl)amino]naphthalene-1,3-disulfonic acid is O=S(=O)(O)c1cc(S(=O)(=O)O)c2cc(NN3N=CC=C(F)N3)ccc2c1.
What is the InChIKey of 7-[(6-fluoro-1H-triazin-2-yl)amino]naphthalene-1,3-disulfonic acid?
The InChIKey is HWZRQYKIGAHBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O6S2/c14-13-3-4-15-18(17-13)16-9-2-1-8-5-10(25(19,20)21)7-12(11(8)6-9)26(22,23)24/h1-7,16-17H,(H,19,20,21)(H,22,23,24).
What are the key properties of 7-[(6-fluoro-1H-triazin-2-yl)amino]naphthalene-1,3-disulfonic acid?
7-[(6-fluoro-1H-triazin-2-yl)amino]naphthalene-1,3-disulfonic acid has a molecular weight of 402.39 g/mol, XLogP of 1.28, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-fluoro-1H-triazin-2-yl)amino]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 173374842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).