1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole

C12H9F6N3S — CID 51029918

IUPAC1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
SMILESCc1cc(F)c(-n2cnc(C(F)(F)F)n2)cc1SCC(F)F
InChIInChI=1S/C12H9F6N3S/c1-6-2-7(13)8(3-9(6)22-4-10(14)15)21-5-19-11(20-21)12(16,17)18/h2-3,5,10H,4H2,1H3
InChIKeyGMVFCZRWGVEQQV-UHFFFAOYSA-N
MW341.28 g/mol
LogP4.09
Rot. Bonds4

About 1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole

1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 51029918) has the molecular formula C12H9F6N3S and a molecular weight of 341.28 g/mol. Its IUPAC name is 1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID51029918
Molecular FormulaC12H9F6N3S
Molecular Weight341.28 g/mol
Exact Mass341.04
IUPAC Name1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
SMILESCc1cc(F)c(-n2cnc(C(F)(F)F)n2)cc1SCC(F)F
InChIInChI=1S/C12H9F6N3S/c1-6-2-7(13)8(3-9(6)22-4-10(14)15)21-5-19-11(20-21)12(16,17)18/h2-3,5,10H,4H2,1H3
InChIKeyGMVFCZRWGVEQQV-UHFFFAOYSA-N
XLogP4.09
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole
CID 50991082
1-[5-[[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]disulfanyl]-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 51030104
1-[2-fluoro-4-methyl-5-[(S)-2,2,2-trifluoroethylsulfinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 88989974
1-[2-fluoro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 51030011
1-[5-(3-chloro-2,2,3,3-tetrafluoropropyl)sulfanyl-2,4-dimethylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
CID 50991084
3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfanyl)phenyl]-1,2,4-triazole
CID 58152679
1-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 58173239
2,4-di(propan-2-yl)-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
CID 87455467
2-[5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2,4-dimethylphenyl]sulfanylacetonitrile
CID 58152697
1-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazole;2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
CID 160717896
2-ethyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
CID 87455382
4-[[3-tert-butyl-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline
CID 58370439

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole (CID 51029918) is 1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole is Cc1cc(F)c(-n2cnc(C(F)(F)F)n2)cc1SCC(F)F.
What is the InChIKey of 1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is GMVFCZRWGVEQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6N3S/c1-6-2-7(13)8(3-9(6)22-4-10(14)15)21-5-19-11(20-21)12(16,17)18/h2-3,5,10H,4H2,1H3.
What are the key properties of 1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole?
1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 341.28 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 51029918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).