4-(1-amino-4-fluoro-2H-1,3,5-triazin-2-yl)naphthalene-2,7-disulfonic acid

C13H11FN4O6S2 — CID 57171063

IUPAC4-(1-amino-4-fluoro-2H-1,3,5-triazin-2-yl)naphthalene-2,7-disulfonic acid
SMILESNN1C=NC(F)=NC1c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C13H11FN4O6S2/c14-13-16-6-18(15)12(17-13)11-5-9(26(22,23)24)4-7-3-8(25(19,20)21)1-2-10(7)11/h1-6,12H,15H2,(H,19,20,21)(H,22,23,24)
InChIKeyYSUDTPVHAITCIZ-UHFFFAOYSA-N
MW402.39 g/mol
LogP0.87
Rot. Bonds3

About 4-(1-amino-4-fluoro-2H-1,3,5-triazin-2-yl)naphthalene-2,7-disulfonic acid

4-(1-amino-4-fluoro-2H-1,3,5-triazin-2-yl)naphthalene-2,7-disulfonic acid (PubChem CID 57171063) has the molecular formula C13H11FN4O6S2 and a molecular weight of 402.39 g/mol. Its IUPAC name is 4-(1-amino-4-fluoro-2H-1,3,5-triazin-2-yl)naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4-(1-amino-4-fluoro-2H-1,3,5-triazin-2-yl)naphthalene-2,7-disulfonic acid
PubChem CID57171063
Molecular FormulaC13H11FN4O6S2
Molecular Weight402.39 g/mol
Exact Mass402.01
IUPAC Name4-(1-amino-4-fluoro-2H-1,3,5-triazin-2-yl)naphthalene-2,7-disulfonic acid
SMILESNN1C=NC(F)=NC1c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C13H11FN4O6S2/c14-13-16-6-18(15)12(17-13)11-5-9(26(22,23)24)4-7-3-8(25(19,20)21)1-2-10(7)11/h1-6,12H,15H2,(H,19,20,21)(H,22,23,24)
InChIKeyYSUDTPVHAITCIZ-UHFFFAOYSA-N
XLogP0.87
TPSA162.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 87126465
CID 87126465
4-[4-[4-(3,6-disulfonaphthalen-1-yl)oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonic acid
CID 88913267
6-amino-3-sulfonaphthalen-1-olate
CID 163421905
4-(3,6-disulfonaphthalen-1-yl)oxynaphthalene-2,6-disulfonic acid
CID 167215059
4-amino-3-hydroxynaphthalene-2,7-disulfonic acid
CID 16177
4-(methanesulfonamido)naphthalene-2,7-disulfonic acid
CID 58792546
sodium;4-(2-amino-1-hydroxy-2-oxoethyl)naphthalene-2,7-disulfonic acid;hydride
CID 173140998
naphthalene-2,3,6-trisulfonic acid
CID 42609669
10-methoxyanthracene-2-sulfonic acid
CID 18779959
1,3-dihydroxynaphthalene-2,6-disulfonic acid
CID 6365319
Chromotropic acid sodium salt
CID 88518702
7-hydroperoxysulfanyl-4-hydroxynaphthalene-2-sulfonic acid
CID 20586983

Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-4-fluoro-2H-1,3,5-triazin-2-yl)naphthalene-2,7-disulfonic acid?
The IUPAC name of 4-(1-amino-4-fluoro-2H-1,3,5-triazin-2-yl)naphthalene-2,7-disulfonic acid (CID 57171063) is 4-(1-amino-4-fluoro-2H-1,3,5-triazin-2-yl)naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4-(1-amino-4-fluoro-2H-1,3,5-triazin-2-yl)naphthalene-2,7-disulfonic acid?
The canonical SMILES for 4-(1-amino-4-fluoro-2H-1,3,5-triazin-2-yl)naphthalene-2,7-disulfonic acid is NN1C=NC(F)=NC1c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12.
What is the InChIKey of 4-(1-amino-4-fluoro-2H-1,3,5-triazin-2-yl)naphthalene-2,7-disulfonic acid?
The InChIKey is YSUDTPVHAITCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O6S2/c14-13-16-6-18(15)12(17-13)11-5-9(26(22,23)24)4-7-3-8(25(19,20)21)1-2-10(7)11/h1-6,12H,15H2,(H,19,20,21)(H,22,23,24).
What are the key properties of 4-(1-amino-4-fluoro-2H-1,3,5-triazin-2-yl)naphthalene-2,7-disulfonic acid?
4-(1-amino-4-fluoro-2H-1,3,5-triazin-2-yl)naphthalene-2,7-disulfonic acid has a molecular weight of 402.39 g/mol, XLogP of 0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-4-fluoro-2H-1,3,5-triazin-2-yl)naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 57171063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).