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

C16H14F4N6O2S — CID 118625129

IUPACN-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C16H14F4N6O2S/c1-29(27,28)26-9-4-2-8(3-5-9)13-11(16(18,19)20)6-10(7-12(13)17)22-15-23-14(21)24-25-15/h2-7,26H,1H3,(H4,21,22,23,24,25)
InChIKeyYUKPCMABPXFYDB-UHFFFAOYSA-N
MW430.39 g/mol
LogP3.33
Rot. Bonds5

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

N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]phenyl]methanesulfonamide (PubChem CID 118625129) has the molecular formula C16H14F4N6O2S and a molecular weight of 430.39 g/mol. Its IUPAC name is N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]phenyl]methanesulfonamide
PubChem CID118625129
Molecular FormulaC16H14F4N6O2S
Molecular Weight430.39 g/mol
Exact Mass430.08
IUPAC NameN-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C16H14F4N6O2S/c1-29(27,28)26-9-4-2-8(3-5-9)13-11(16(18,19)20)6-10(7-12(13)17)22-15-23-14(21)24-25-15/h2-7,26H,1H3,(H4,21,22,23,24,25)
InChIKeyYUKPCMABPXFYDB-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]phenyl]methanesulfonamide (CID 118625129) is N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1.
What is the InChIKey of N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]phenyl]methanesulfonamide?
The InChIKey is YUKPCMABPXFYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N6O2S/c1-29(27,28)26-9-4-2-8(3-5-9)13-11(16(18,19)20)6-10(7-12(13)17)22-15-23-14(21)24-25-15/h2-7,26H,1H3,(H4,21,22,23,24,25).
What are the key properties of N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]phenyl]methanesulfonamide?
N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]phenyl]methanesulfonamide has a molecular weight of 430.39 g/mol, XLogP of 3.33, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 118625129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).