1-[5-(3-chloro-2,2,3,3-tetrafluoropropyl)sulfanyl-2,4-dimethylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole

C15H11ClF9N3S — CID 50991084

IUPAC1-[5-(3-chloro-2,2,3,3-tetrafluoropropyl)sulfanyl-2,4-dimethylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
SMILESCc1cc(C)c(-n2cnc(C(F)(F)C(F)(F)F)n2)cc1SCC(F)(F)C(F)(F)Cl
InChIInChI=1S/C15H11ClF9N3S/c1-7-3-8(2)10(29-5-12(17,18)14(16,21)22)4-9(7)28-6-26-11(27-28)13(19,20)15(23,24)25/h3-4,6H,5H2,1-2H3
InChIKeyFXUDERPCZJOFSJ-UHFFFAOYSA-N
MW471.78 g/mol
LogP6.10
Rot. Bonds6

About 1-[5-(3-chloro-2,2,3,3-tetrafluoropropyl)sulfanyl-2,4-dimethylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole

1-[5-(3-chloro-2,2,3,3-tetrafluoropropyl)sulfanyl-2,4-dimethylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole (PubChem CID 50991084) has the molecular formula C15H11ClF9N3S and a molecular weight of 471.78 g/mol. Its IUPAC name is 1-[5-(3-chloro-2,2,3,3-tetrafluoropropyl)sulfanyl-2,4-dimethylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-[5-(3-chloro-2,2,3,3-tetrafluoropropyl)sulfanyl-2,4-dimethylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
PubChem CID50991084
Molecular FormulaC15H11ClF9N3S
Molecular Weight471.78 g/mol
Exact Mass471.02
IUPAC Name1-[5-(3-chloro-2,2,3,3-tetrafluoropropyl)sulfanyl-2,4-dimethylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
SMILESCc1cc(C)c(-n2cnc(C(F)(F)C(F)(F)F)n2)cc1SCC(F)(F)C(F)(F)Cl
InChIInChI=1S/C15H11ClF9N3S/c1-7-3-8(2)10(29-5-12(17,18)14(16,21)22)4-9(7)28-6-26-11(27-28)13(19,20)15(23,24)25/h3-4,6H,5H2,1-2H3
InChIKeyFXUDERPCZJOFSJ-UHFFFAOYSA-N
XLogP6.10
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.78
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfanyl)phenyl]-1,2,4-triazole
CID 58152679
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-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 51029918
2-[5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2,4-dimethylphenyl]sulfanylacetonitrile
CID 58152697
1-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 58173239
3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-1,2,4-triazole
CID 58152692
1-[2-fluoro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 51030011
1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole
CID 50991082
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
[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methanol
CID 23149128
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-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(nitrosomethyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole
CID 123790336

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chloro-2,2,3,3-tetrafluoropropyl)sulfanyl-2,4-dimethylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole?
The IUPAC name of 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) is 1-[5-(3-chloro-2,2,3,3-tetrafluoropropyl)sulfanyl-2,4-dimethylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 1-[5-(3-chloro-2,2,3,3-tetrafluoropropyl)sulfanyl-2,4-dimethylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole?
The canonical SMILES for 1-[5-(3-chloro-2,2,3,3-tetrafluoropropyl)sulfanyl-2,4-dimethylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole is Cc1cc(C)c(-n2cnc(C(F)(F)C(F)(F)F)n2)cc1SCC(F)(F)C(F)(F)Cl.
What is the InChIKey of 1-[5-(3-chloro-2,2,3,3-tetrafluoropropyl)sulfanyl-2,4-dimethylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole?
The InChIKey is FXUDERPCZJOFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF9N3S/c1-7-3-8(2)10(29-5-12(17,18)14(16,21)22)4-9(7)28-6-26-11(27-28)13(19,20)15(23,24)25/h3-4,6H,5H2,1-2H3.
What are the key properties of 1-[5-(3-chloro-2,2,3,3-tetrafluoropropyl)sulfanyl-2,4-dimethylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole?
1-[5-(3-chloro-2,2,3,3-tetrafluoropropyl)sulfanyl-2,4-dimethylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole has a molecular weight of 471.78 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chloro-2,2,3,3-tetrafluoropropyl)sulfanyl-2,4-dimethylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 50991084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).