2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethanesulfonic acid

C6H9ClN4O3S — CID 54190097

IUPAC2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethanesulfonic acid
SMILESCc1nc(Cl)nc(NCCS(=O)(=O)O)n1
InChIInChI=1S/C6H9ClN4O3S/c1-4-9-5(7)11-6(10-4)8-2-3-15(12,13)14/h2-3H2,1H3,(H,12,13,14)(H,8,9,10,11)
InChIKeyPHWYHYZGKWJLAO-UHFFFAOYSA-N
MW252.68 g/mol
LogP0.13
Rot. Bonds4

About 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethanesulfonic acid

2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethanesulfonic acid (PubChem CID 54190097) has the molecular formula C6H9ClN4O3S and a molecular weight of 252.68 g/mol. Its IUPAC name is 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethanesulfonic acid
PubChem CID54190097
Molecular FormulaC6H9ClN4O3S
Molecular Weight252.68 g/mol
Exact Mass252.01
IUPAC Name2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethanesulfonic acid
SMILESCc1nc(Cl)nc(NCCS(=O)(=O)O)n1
InChIInChI=1S/C6H9ClN4O3S/c1-4-9-5(7)11-6(10-4)8-2-3-15(12,13)14/h2-3H2,1H3,(H,12,13,14)(H,8,9,10,11)
InChIKeyPHWYHYZGKWJLAO-UHFFFAOYSA-N
XLogP0.13
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.68
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethanesulfonic acid?
The IUPAC name of 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethanesulfonic acid (CID 54190097) is 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethanesulfonic acid is Cc1nc(Cl)nc(NCCS(=O)(=O)O)n1.
What is the InChIKey of 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethanesulfonic acid?
The InChIKey is PHWYHYZGKWJLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN4O3S/c1-4-9-5(7)11-6(10-4)8-2-3-15(12,13)14/h2-3H2,1H3,(H,12,13,14)(H,8,9,10,11).
What are the key properties of 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethanesulfonic acid?
2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethanesulfonic acid has a molecular weight of 252.68 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethanesulfonic acid is sourced from PubChem (CID 54190097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).