3-[ethyl-[4-(ethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfinate

C13H15FN5O2S- — CID 71188355

IUPAC3-[ethyl-[4-(ethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfinate
SMILESCCNc1nc(F)nc(N(CC)c2cccc(S(=O)[O-])c2)n1
InChIInChI=1S/C13H16FN5O2S/c1-3-15-12-16-11(14)17-13(18-12)19(4-2)9-6-5-7-10(8-9)22(20)21/h5-8H,3-4H2,1-2H3,(H,20,21)(H,15,16,17,18)/p-1
InChIKeyRGCJRFKBPQCTKS-UHFFFAOYSA-M
MW324.36 g/mol
LogP1.84
Rot. Bonds6

About 3-[ethyl-[4-(ethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfinate

3-[ethyl-[4-(ethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfinate (PubChem CID 71188355) has the molecular formula C13H15FN5O2S- and a molecular weight of 324.36 g/mol. Its IUPAC name is 3-[ethyl-[4-(ethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfinate.

Molecular Properties

Compound Name3-[ethyl-[4-(ethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfinate
PubChem CID71188355
Molecular FormulaC13H15FN5O2S-
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC Name3-[ethyl-[4-(ethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfinate
SMILESCCNc1nc(F)nc(N(CC)c2cccc(S(=O)[O-])c2)n1
InChIInChI=1S/C13H16FN5O2S/c1-3-15-12-16-11(14)17-13(18-12)19(4-2)9-6-5-7-10(8-9)22(20)21/h5-8H,3-4H2,1-2H3,(H,20,21)(H,15,16,17,18)/p-1
InChIKeyRGCJRFKBPQCTKS-UHFFFAOYSA-M
XLogP1.84
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[4-(ethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfinate?
The IUPAC name of 3-[ethyl-[4-(ethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfinate (CID 71188355) is 3-[ethyl-[4-(ethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfinate.
What is the SMILES notation for 3-[ethyl-[4-(ethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfinate?
The canonical SMILES for 3-[ethyl-[4-(ethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfinate is CCNc1nc(F)nc(N(CC)c2cccc(S(=O)[O-])c2)n1.
What is the InChIKey of 3-[ethyl-[4-(ethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfinate?
The InChIKey is RGCJRFKBPQCTKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16FN5O2S/c1-3-15-12-16-11(14)17-13(18-12)19(4-2)9-6-5-7-10(8-9)22(20)21/h5-8H,3-4H2,1-2H3,(H,20,21)(H,15,16,17,18)/p-1.
What are the key properties of 3-[ethyl-[4-(ethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfinate?
3-[ethyl-[4-(ethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfinate has a molecular weight of 324.36 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[4-(ethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfinate is sourced from PubChem (CID 71188355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).