3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonic acid

C15H11F4N5O3S — CID 141413835

IUPAC3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonic acid
SMILESNc1nc(Nc2cc(F)c(-c3cccc(S(=O)(=O)O)c3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C15H11F4N5O3S/c16-11-6-8(21-14-22-13(20)23-24-14)5-10(15(17,18)19)12(11)7-2-1-3-9(4-7)28(25,26)27/h1-6H,(H,25,26,27)(H4,20,21,22,23,24)
InChIKeyRGZAHJIREHSRLA-UHFFFAOYSA-N
MW417.34 g/mol
LogP3.20
Rot. Bonds4

About 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonic acid

3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonic acid (PubChem CID 141413835) has the molecular formula C15H11F4N5O3S and a molecular weight of 417.34 g/mol. Its IUPAC name is 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonic acid
PubChem CID141413835
Molecular FormulaC15H11F4N5O3S
Molecular Weight417.34 g/mol
Exact Mass417.05
IUPAC Name3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonic acid
SMILESNc1nc(Nc2cc(F)c(-c3cccc(S(=O)(=O)O)c3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C15H11F4N5O3S/c16-11-6-8(21-14-22-13(20)23-24-14)5-10(15(17,18)19)12(11)7-2-1-3-9(4-7)28(25,26)27/h1-6H,(H,25,26,27)(H4,20,21,22,23,24)
InChIKeyRGZAHJIREHSRLA-UHFFFAOYSA-N
XLogP3.20
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.20
H-Bond Donors ≤ 54
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 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonic acid?
The IUPAC name of 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonic acid (CID 141413835) is 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonic acid.
What is the SMILES notation for 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonic acid?
The canonical SMILES for 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonic acid is Nc1nc(Nc2cc(F)c(-c3cccc(S(=O)(=O)O)c3)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonic acid?
The InChIKey is RGZAHJIREHSRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4N5O3S/c16-11-6-8(21-14-22-13(20)23-24-14)5-10(15(17,18)19)12(11)7-2-1-3-9(4-7)28(25,26)27/h1-6H,(H,25,26,27)(H4,20,21,22,23,24).
What are the key properties of 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonic acid?
3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonic acid has a molecular weight of 417.34 g/mol, XLogP of 3.20, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonic acid is sourced from PubChem (CID 141413835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).