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

C14H12F10N4O2S — CID 159666447

IUPAC5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylphenol;1,1,1-trifluoro-2-(2,2,2-trifluoroethylsulfinyl)ethane
SMILESCc1cc(F)c(-n2nc(C(F)(F)F)nc2N)cc1O.O=S(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C10H8F4N4O.C4H4F6OS/c1-4-2-5(11)6(3-7(4)19)18-9(15)16-8(17-18)10(12,13)14;5-3(6,7)1-12(11)2-4(8,9)10/h2-3,19H,1H3,(H2,15,16,17);1-2H2
InChIKeyMTLRPADUXJEKTP-UHFFFAOYSA-N
MW490.32 g/mol
LogP3.88
Rot. Bonds3

About 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

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 (PubChem CID 159666447) has the molecular formula C14H12F10N4O2S and a molecular weight of 490.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylphenol;1,1,1-trifluoro-2-(2,2,2-trifluoroethylsulfinyl)ethane
PubChem CID159666447
Molecular FormulaC14H12F10N4O2S
Molecular Weight490.32 g/mol
Exact Mass490.05
IUPAC Name5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylphenol;1,1,1-trifluoro-2-(2,2,2-trifluoroethylsulfinyl)ethane
SMILESCc1cc(F)c(-n2nc(C(F)(F)F)nc2N)cc1O.O=S(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C10H8F4N4O.C4H4F6OS/c1-4-2-5(11)6(3-7(4)19)18-9(15)16-8(17-18)10(12,13)14;5-3(6,7)1-12(11)2-4(8,9)10/h2-3,19H,1H3,(H2,15,16,17);1-2H2
InChIKeyMTLRPADUXJEKTP-UHFFFAOYSA-N
XLogP3.88
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.32
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2-[2-fluoro-5-(2-fluoroethylsulfinyl)-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine
CID 90160016
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-ethyl-4-fluorobenzenesulfonyl fluoride
CID 87455037
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
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]-2,4-diethylbenzenesulfonyl fluoride
CID 87455727
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-cyclopropyl-2-methylbenzenesulfonyl fluoride
CID 87455796
2-(4-ethyl-2-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174706558
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-chloro-2-propan-2-ylbenzenesulfonyl chloride
CID 87455344
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-chloro-2-cyclopropylbenzenesulfonic acid;hydrofluoride
CID 174644707

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(F)c(-n2nc(C(F)(F)F)nc2N)cc1O.O=S(CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of 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?
The InChIKey is MTLRPADUXJEKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4N4O.C4H4F6OS/c1-4-2-5(11)6(3-7(4)19)18-9(15)16-8(17-18)10(12,13)14;5-3(6,7)1-12(11)2-4(8,9)10/h2-3,19H,1H3,(H2,15,16,17);1-2H2.
What are the key properties of 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?
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 has a molecular weight of 490.32 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159666447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).