2-aminobenzenesulfonic acid;triazine

C9H10N4O3S — CID 174751882

IUPAC2-aminobenzenesulfonic acid;triazine
SMILESNc1ccccc1S(=O)(=O)O.c1cnnnc1
InChIInChI=1S/C6H7NO3S.C3H3N3/c7-5-3-1-2-4-6(5)11(8,9)10;1-2-4-6-5-3-1/h1-4H,7H2,(H,8,9,10);1-3H
InChIKeyGQFRDSLYJHHYME-UHFFFAOYSA-N
MW254.27 g/mol
LogP0.39
Rot. Bonds1

About 2-aminobenzenesulfonic acid;triazine

2-aminobenzenesulfonic acid;triazine (PubChem CID 174751882) has the molecular formula C9H10N4O3S and a molecular weight of 254.27 g/mol. Its IUPAC name is 2-aminobenzenesulfonic acid;triazine.

Molecular Properties

Compound Name2-aminobenzenesulfonic acid;triazine
PubChem CID174751882
Molecular FormulaC9H10N4O3S
Molecular Weight254.27 g/mol
Exact Mass254.05
IUPAC Name2-aminobenzenesulfonic acid;triazine
SMILESNc1ccccc1S(=O)(=O)O.c1cnnnc1
InChIInChI=1S/C6H7NO3S.C3H3N3/c7-5-3-1-2-4-6(5)11(8,9)10;1-2-4-6-5-3-1/h1-4H,7H2,(H,8,9,10);1-3H
InChIKeyGQFRDSLYJHHYME-UHFFFAOYSA-N
XLogP0.39
TPSA119.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-aminobenzenesulfonic acid;3-oxobutanoic acid
CID 88789184
lithium 2-aminobenzenesulfonate
CID 59248314
2-aminobenzenesulfonamide;pyridine
CID 159520045
2-amino-5-(triazin-4-ylamino)benzenesulfonic acid
CID 88784839
ethane;2-methylbenzenesulfonic acid
CID 54049338
3-amino-2-propan-2-ylbenzenesulfonic acid
CID 126686615
4-aminonaphthalene-1-sulfonic acid
CID 6790
2-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid
CID 22761566
3-amino-2-nitrobenzenesulfonic acid
CID 22146051
2-amino-N-pyrimidin-2-ylbenzenesulfonamide
CID 13015037
naphthalene-1,5-disulfonic acid;quinolin-8-amine;zinc
CID 175008828
2-methylaniline;naphthalene-1-sulfonic acid
CID 87775732

Frequently Asked Questions

What is the IUPAC name of 2-aminobenzenesulfonic acid;triazine?
The IUPAC name of 2-aminobenzenesulfonic acid;triazine (CID 174751882) is 2-aminobenzenesulfonic acid;triazine.
What is the SMILES notation for 2-aminobenzenesulfonic acid;triazine?
The canonical SMILES for 2-aminobenzenesulfonic acid;triazine is Nc1ccccc1S(=O)(=O)O.c1cnnnc1.
What is the InChIKey of 2-aminobenzenesulfonic acid;triazine?
The InChIKey is GQFRDSLYJHHYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3S.C3H3N3/c7-5-3-1-2-4-6(5)11(8,9)10;1-2-4-6-5-3-1/h1-4H,7H2,(H,8,9,10);1-3H.
What are the key properties of 2-aminobenzenesulfonic acid;triazine?
2-aminobenzenesulfonic acid;triazine has a molecular weight of 254.27 g/mol, XLogP of 0.39, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzenesulfonic acid;triazine is sourced from PubChem (CID 174751882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).