2-[2-fluoro-5-(2-fluoroethylsulfinyl)-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine

C12H11F5N4OS — CID 90160016

IUPAC2-[2-fluoro-5-(2-fluoroethylsulfinyl)-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine
SMILESCc1cc(F)c(-n2nc(C(F)(F)F)nc2N)cc1S(=O)CCF
InChIInChI=1S/C12H11F5N4OS/c1-6-4-7(14)8(5-9(6)23(22)3-2-13)21-11(18)19-10(20-21)12(15,16)17/h4-5H,2-3H2,1H3,(H2,18,19,20)
InChIKeyQIYKMNNRCJRIME-UHFFFAOYSA-N
MW354.30 g/mol
LogP2.39
Rot. Bonds4

About 2-[2-fluoro-5-(2-fluoroethylsulfinyl)-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine

2-[2-fluoro-5-(2-fluoroethylsulfinyl)-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine (PubChem CID 90160016) has the molecular formula C12H11F5N4OS and a molecular weight of 354.30 g/mol. Its IUPAC name is 2-[2-fluoro-5-(2-fluoroethylsulfinyl)-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-[2-fluoro-5-(2-fluoroethylsulfinyl)-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine
PubChem CID90160016
Molecular FormulaC12H11F5N4OS
Molecular Weight354.30 g/mol
Exact Mass354.06
IUPAC Name2-[2-fluoro-5-(2-fluoroethylsulfinyl)-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine
SMILESCc1cc(F)c(-n2nc(C(F)(F)F)nc2N)cc1S(=O)CCF
InChIInChI=1S/C12H11F5N4OS/c1-6-4-7(14)8(5-9(6)23(22)3-2-13)21-11(18)19-10(20-21)12(15,16)17/h4-5H,2-3H2,1H3,(H2,18,19,20)
InChIKeyQIYKMNNRCJRIME-UHFFFAOYSA-N
XLogP2.39
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylphenol;1,1,1-trifluoro-2-(2,2,2-trifluoroethylsulfinyl)ethane
CID 159666447
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-ethyl-4-fluorobenzenesulfonyl fluoride
CID 87455037
1-[2-fluoro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 51030011
1-[2-fluoro-4-methyl-5-[(S)-2,2,2-trifluoroethylsulfinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 88989974
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-propan-2-ylbenzenesulfonyl chloride
CID 87455534
2-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174714238
2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-ethyl-4-methylbenzenesulfonyl chloride
CID 174714241
2-(2-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174706557
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2,4-diethylbenzenesulfonyl fluoride
CID 87455727
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-cyclopropyl-2-methylbenzenesulfonyl fluoride
CID 87455796
4-(2-fluoroethylsulfinyl)-3-methylaniline
CID 81192968
2-(4-ethyl-2-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174706558

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-(2-fluoroethylsulfinyl)-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
The IUPAC name of 2-[2-fluoro-5-(2-fluoroethylsulfinyl)-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine (CID 90160016) is 2-[2-fluoro-5-(2-fluoroethylsulfinyl)-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-[2-fluoro-5-(2-fluoroethylsulfinyl)-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 2-[2-fluoro-5-(2-fluoroethylsulfinyl)-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine is Cc1cc(F)c(-n2nc(C(F)(F)F)nc2N)cc1S(=O)CCF.
What is the InChIKey of 2-[2-fluoro-5-(2-fluoroethylsulfinyl)-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
The InChIKey is QIYKMNNRCJRIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5N4OS/c1-6-4-7(14)8(5-9(6)23(22)3-2-13)21-11(18)19-10(20-21)12(15,16)17/h4-5H,2-3H2,1H3,(H2,18,19,20).
What are the key properties of 2-[2-fluoro-5-(2-fluoroethylsulfinyl)-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
2-[2-fluoro-5-(2-fluoroethylsulfinyl)-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine has a molecular weight of 354.30 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-(2-fluoroethylsulfinyl)-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 90160016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).