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

C16H14F4N6O2S — CID 85470227

IUPAC4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C16H14F4N6O2S/c1-22-29(27,28)10-4-2-8(3-5-10)13-11(16(18,19)20)6-9(7-12(13)17)23-15-24-14(21)25-26-15/h2-7,22H,1H3,(H4,21,23,24,25,26)
InChIKeyPSOOYWLFGFREHB-UHFFFAOYSA-N
MW430.39 g/mol
LogP2.86
Rot. Bonds5

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

4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide (PubChem CID 85470227) has the molecular formula C16H14F4N6O2S and a molecular weight of 430.39 g/mol. Its IUPAC name is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide
PubChem CID85470227
Molecular FormulaC16H14F4N6O2S
Molecular Weight430.39 g/mol
Exact Mass430.08
IUPAC Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C16H14F4N6O2S/c1-22-29(27,28)10-4-2-8(3-5-10)13-11(16(18,19)20)6-9(7-12(13)17)23-15-24-14(21)25-26-15/h2-7,22H,1H3,(H4,21,23,24,25,26)
InChIKeyPSOOYWLFGFREHB-UHFFFAOYSA-N
XLogP2.86
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide (CID 85470227) is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1.
What is the InChIKey of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide?
The InChIKey is PSOOYWLFGFREHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N6O2S/c1-22-29(27,28)10-4-2-8(3-5-10)13-11(16(18,19)20)6-9(7-12(13)17)23-15-24-14(21)25-26-15/h2-7,22H,1H3,(H4,21,23,24,25,26).
What are the key properties of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide?
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide has a molecular weight of 430.39 g/mol, XLogP of 2.86, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 85470227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).