2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine

C12H9F7N4O2S — CID 11654358

IUPAC2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine
SMILESCc1cc(F)c(-n2nc(C(F)(F)F)nc2N)cc1S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C12H9F7N4O2S/c1-5-2-6(13)7(3-8(5)26(24,25)4-11(14,15)16)23-10(20)21-9(22-23)12(17,18)19/h2-3H,4H2,1H3,(H2,20,21,22)
InChIKeyKPOMMHWHNJONBB-UHFFFAOYSA-N
MW406.28 g/mol
LogP2.65
Rot. Bonds3

About 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine

2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine (PubChem CID 11654358) has the molecular formula C12H9F7N4O2S and a molecular weight of 406.28 g/mol. Its IUPAC name is 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine
PubChem CID11654358
Molecular FormulaC12H9F7N4O2S
Molecular Weight406.28 g/mol
Exact Mass406.03
IUPAC Name2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine
SMILESCc1cc(F)c(-n2nc(C(F)(F)F)nc2N)cc1S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C12H9F7N4O2S/c1-5-2-6(13)7(3-8(5)26(24,25)4-11(14,15)16)23-10(20)21-9(22-23)12(17,18)19/h2-3H,4H2,1H3,(H2,20,21,22)
InChIKeyKPOMMHWHNJONBB-UHFFFAOYSA-N
XLogP2.65
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine with MolForge

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Related Compounds

4-[2-(4-Methylsulfonylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline
CID 10091282
4-Fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
CID 42633757
4-Fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride
CID 42633758
(+)-1-{2,4-dimethyl-5-[(2,2,2-trifluoroethyl)sulphinyl]phenyl}-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 44178229
2-[2-Fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine
CID 49844335
3-(Difluoromethyl)-1-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-1,2,4-triazole
CID 50991081
1-[5-(2,2-Difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole
CID 50991082
1-[5-(2,2-Difluoroethylsulfinyl)-2,4-dimethylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
CID 50991083
5-[3-(Difluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylbenzenesulfonyl chloride
CID 50991177
1-[5-(2,2-Difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 51029918
1-[2,4-Dimethyl-5-(3,3,3-trifluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 51029919
2-[2,4-Dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]sulfinylacetonitrile
CID 51029920

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
The IUPAC name of 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine (CID 11654358) is 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine is Cc1cc(F)c(-n2nc(C(F)(F)F)nc2N)cc1S(=O)(=O)CC(F)(F)F.
What is the InChIKey of 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
The InChIKey is KPOMMHWHNJONBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F7N4O2S/c1-5-2-6(13)7(3-8(5)26(24,25)4-11(14,15)16)23-10(20)21-9(22-23)12(17,18)19/h2-3H,4H2,1H3,(H2,20,21,22).
What are the key properties of 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine has a molecular weight of 406.28 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 11654358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).