2-amino-5-(triazin-4-ylamino)benzenesulfonic acid

C9H9N5O3S — CID 88784839

IUPAC2-amino-5-(triazin-4-ylamino)benzenesulfonic acid
SMILESNc1ccc(Nc2ccnnn2)cc1S(=O)(=O)O
InChIInChI=1S/C9H9N5O3S/c10-7-2-1-6(5-8(7)18(15,16)17)12-9-3-4-11-14-13-9/h1-5H,10H2,(H,11,12,13)(H,15,16,17)
InChIKeyVWPUCKPXWQLXJC-UHFFFAOYSA-N
MW267.27 g/mol
LogP0.44
Rot. Bonds3

About 2-amino-5-(triazin-4-ylamino)benzenesulfonic acid

2-amino-5-(triazin-4-ylamino)benzenesulfonic acid (PubChem CID 88784839) has the molecular formula C9H9N5O3S and a molecular weight of 267.27 g/mol. Its IUPAC name is 2-amino-5-(triazin-4-ylamino)benzenesulfonic acid.

Molecular Properties

Compound Name2-amino-5-(triazin-4-ylamino)benzenesulfonic acid
PubChem CID88784839
Molecular FormulaC9H9N5O3S
Molecular Weight267.27 g/mol
Exact Mass267.04
IUPAC Name2-amino-5-(triazin-4-ylamino)benzenesulfonic acid
SMILESNc1ccc(Nc2ccnnn2)cc1S(=O)(=O)O
InChIInChI=1S/C9H9N5O3S/c10-7-2-1-6(5-8(7)18(15,16)17)12-9-3-4-11-14-13-9/h1-5H,10H2,(H,11,12,13)(H,15,16,17)
InChIKeyVWPUCKPXWQLXJC-UHFFFAOYSA-N
XLogP0.44
TPSA131.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(hydroxyamino)benzenesulfonic acid
CID 89039336
2-amino-5-(4-nitroanilino)benzenesulfonic acid
CID 5483440
2-aminobenzenesulfonic acid;triazine
CID 174751882
2-[5-amino-2-(4-amino-3-sulfoanilino)phenyl]sulfonylacetic acid
CID 21285176
2-amino-5-iodobenzenesulfonic acid
CID 11087848
sulfamic acid;triazin-4-amine
CID 67707689
5-[(4-acetylbenzoyl)amino]-2-aminobenzenesulfonic acid
CID 118861935
2-amino-5-[[5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid
CID 140963076
2-amino-5-[4-amino-3-(trihydroxy-λ4-sulfanyl)phenyl]benzenesulfonic acid
CID 59059894
2-amino-5-ethylbenzenesulfonic acid
CID 14819008
2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid
CID 88725351
2-(benzenesulfonyl)-4-N-phenylbenzene-1,4-diamine
CID 122402381

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(triazin-4-ylamino)benzenesulfonic acid?
The IUPAC name of 2-amino-5-(triazin-4-ylamino)benzenesulfonic acid (CID 88784839) is 2-amino-5-(triazin-4-ylamino)benzenesulfonic acid.
What is the SMILES notation for 2-amino-5-(triazin-4-ylamino)benzenesulfonic acid?
The canonical SMILES for 2-amino-5-(triazin-4-ylamino)benzenesulfonic acid is Nc1ccc(Nc2ccnnn2)cc1S(=O)(=O)O.
What is the InChIKey of 2-amino-5-(triazin-4-ylamino)benzenesulfonic acid?
The InChIKey is VWPUCKPXWQLXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O3S/c10-7-2-1-6(5-8(7)18(15,16)17)12-9-3-4-11-14-13-9/h1-5H,10H2,(H,11,12,13)(H,15,16,17).
What are the key properties of 2-amino-5-(triazin-4-ylamino)benzenesulfonic acid?
2-amino-5-(triazin-4-ylamino)benzenesulfonic acid has a molecular weight of 267.27 g/mol, XLogP of 0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(triazin-4-ylamino)benzenesulfonic acid is sourced from PubChem (CID 88784839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).