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

C13H16FN5O2S — CID 71188356

IUPAC3-[ethyl-[4-(ethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfinic acid
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)
InChIKeyRGCJRFKBPQCTKS-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.18
Rot. Bonds6

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

3-[ethyl-[4-(ethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfinic acid (PubChem CID 71188356) has the molecular formula C13H16FN5O2S and a molecular weight of 325.37 g/mol. Its IUPAC name is 3-[ethyl-[4-(ethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfinic acid.

Molecular Properties

Compound Name3-[ethyl-[4-(ethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfinic acid
PubChem CID71188356
Molecular FormulaC13H16FN5O2S
Molecular Weight325.37 g/mol
Exact Mass325.10
IUPAC Name3-[ethyl-[4-(ethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfinic acid
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)
InChIKeyRGCJRFKBPQCTKS-UHFFFAOYSA-N
XLogP2.18
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[ethyl-[4-(ethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[4-(ethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfinic acid?
The IUPAC name of 3-[ethyl-[4-(ethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfinic acid (CID 71188356) is 3-[ethyl-[4-(ethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfinic acid.
What is the SMILES notation for 3-[ethyl-[4-(ethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfinic acid?
The canonical SMILES for 3-[ethyl-[4-(ethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfinic acid 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]benzenesulfinic acid?
The InChIKey is RGCJRFKBPQCTKS-UHFFFAOYSA-N. 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).
What are the key properties of 3-[ethyl-[4-(ethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfinic acid?
3-[ethyl-[4-(ethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfinic acid has a molecular weight of 325.37 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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]benzenesulfinic acid is sourced from PubChem (CID 71188356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).