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

C16H14F4N6O2S — CID 118624852

IUPAC3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)c1
InChIInChI=1S/C16H14F4N6O2S/c1-22-29(27,28)10-4-2-3-8(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)
InChIKeyLPGKKTPIZITCCP-UHFFFAOYSA-N
MW430.39 g/mol
LogP2.86
Rot. Bonds5

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

3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide (PubChem CID 118624852) has the molecular formula C16H14F4N6O2S and a molecular weight of 430.39 g/mol. Its IUPAC name is 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide
PubChem CID118624852
Molecular FormulaC16H14F4N6O2S
Molecular Weight430.39 g/mol
Exact Mass430.08
IUPAC Name3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)c1
InChIInChI=1S/C16H14F4N6O2S/c1-22-29(27,28)10-4-2-3-8(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)
InChIKeyLPGKKTPIZITCCP-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 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide (CID 118624852) is 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)c1.
What is the InChIKey of 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide?
The InChIKey is LPGKKTPIZITCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N6O2S/c1-22-29(27,28)10-4-2-3-8(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 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide?
3-[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 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 118624852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).