sodium 4-(1,3,5-triazin-2-ylamino)benzenesulfonate

C9H7N4NaO3S — CID 158422534

IUPACsodium 4-(1,3,5-triazin-2-ylamino)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(Nc2ncncn2)cc1.[Na+]
InChIInChI=1S/C9H8N4O3S.Na/c14-17(15,16)8-3-1-7(2-4-8)13-9-11-5-10-6-12-9;/h1-6H,(H,14,15,16)(H,10,11,12,13);/q;+1/p-1
InChIKeyWPDMLWRYMUERPR-UHFFFAOYSA-M
MW274.24 g/mol
LogP-2.48
Rot. Bonds3

About sodium 4-(1,3,5-triazin-2-ylamino)benzenesulfonate

sodium 4-(1,3,5-triazin-2-ylamino)benzenesulfonate (PubChem CID 158422534) has the molecular formula C9H7N4NaO3S and a molecular weight of 274.24 g/mol. Its IUPAC name is sodium 4-(1,3,5-triazin-2-ylamino)benzenesulfonate.

Molecular Properties

Compound Namesodium 4-(1,3,5-triazin-2-ylamino)benzenesulfonate
PubChem CID158422534
Molecular FormulaC9H7N4NaO3S
Molecular Weight274.24 g/mol
Exact Mass274.01
IUPAC Namesodium 4-(1,3,5-triazin-2-ylamino)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(Nc2ncncn2)cc1.[Na+]
InChIInChI=1S/C9H8N4O3S.Na/c14-17(15,16)8-3-1-7(2-4-8)13-9-11-5-10-6-12-9;/h1-6H,(H,14,15,16)(H,10,11,12,13);/q;+1/p-1
InChIKeyWPDMLWRYMUERPR-UHFFFAOYSA-M
XLogP-2.48
TPSA107.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 5-2.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3,5-triazin-2-ylamino)benzoic acid
CID 54070547
N-pyridin-4-yl-1,3,5-triazin-2-amine
CID 123186486
5-[[4-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[2-sulfonato-4-[[4-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]benzenesulfonate
CID 71598163
sodium 3,5-bis(4-hydroxyanilino)-2-(1,3,5-triazin-2-ylamino)benzenesulfonate
CID 172753346
CID 50987199
CID 50987199
disodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate
CID 167311689
disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate
CID 139048064
sodium 6-(4-methylanilino)naphthalene-2-sulfonate
CID 23681042
sodium 4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-olate
CID 101326523
disodium;2-(4-sulfonato-2-pyridinyl)pyridine-4-sulfonate
CID 102303029
sodium 7-(4-methylanilino)naphthalene-2-sulfonate
CID 101140046
N-cyclobutyl-4-(pyrimidin-2-ylamino)benzenesulfonamide
CID 142660407

Frequently Asked Questions

What is the IUPAC name of sodium 4-(1,3,5-triazin-2-ylamino)benzenesulfonate?
The IUPAC name of sodium 4-(1,3,5-triazin-2-ylamino)benzenesulfonate (CID 158422534) is sodium 4-(1,3,5-triazin-2-ylamino)benzenesulfonate.
What is the SMILES notation for sodium 4-(1,3,5-triazin-2-ylamino)benzenesulfonate?
The canonical SMILES for sodium 4-(1,3,5-triazin-2-ylamino)benzenesulfonate is O=S(=O)([O-])c1ccc(Nc2ncncn2)cc1.[Na+].
What is the InChIKey of sodium 4-(1,3,5-triazin-2-ylamino)benzenesulfonate?
The InChIKey is WPDMLWRYMUERPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8N4O3S.Na/c14-17(15,16)8-3-1-7(2-4-8)13-9-11-5-10-6-12-9;/h1-6H,(H,14,15,16)(H,10,11,12,13);/q;+1/p-1.
What are the key properties of sodium 4-(1,3,5-triazin-2-ylamino)benzenesulfonate?
sodium 4-(1,3,5-triazin-2-ylamino)benzenesulfonate has a molecular weight of 274.24 g/mol, XLogP of -2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(1,3,5-triazin-2-ylamino)benzenesulfonate is sourced from PubChem (CID 158422534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).