3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-1,2,4-triazole

C14H12F7N3OS — CID 58152692

IUPAC3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-1,2,4-triazole
SMILESCc1cc(C)c(S(=O)CC(F)(F)C(F)(F)F)cc1-n1cnc(C(F)F)n1
InChIInChI=1S/C14H12F7N3OS/c1-7-3-8(2)10(26(25)5-13(17,18)14(19,20)21)4-9(7)24-6-22-12(23-24)11(15)16/h3-4,6,11H,5H2,1-2H3
InChIKeyYIGCGDXQXDVTQL-UHFFFAOYSA-N
MW403.32 g/mol
LogP4.13
Rot. Bonds5

About 3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-1,2,4-triazole

3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-1,2,4-triazole (PubChem CID 58152692) has the molecular formula C14H12F7N3OS and a molecular weight of 403.32 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-1,2,4-triazole
PubChem CID58152692
Molecular FormulaC14H12F7N3OS
Molecular Weight403.32 g/mol
Exact Mass403.06
IUPAC Name3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-1,2,4-triazole
SMILESCc1cc(C)c(S(=O)CC(F)(F)C(F)(F)F)cc1-n1cnc(C(F)F)n1
InChIInChI=1S/C14H12F7N3OS/c1-7-3-8(2)10(26(25)5-13(17,18)14(19,20)21)4-9(7)24-6-22-12(23-24)11(15)16/h3-4,6,11H,5H2,1-2H3
InChIKeyYIGCGDXQXDVTQL-UHFFFAOYSA-N
XLogP4.13
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[2-fluoro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 51030011
1-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 58173239
1-[5-(cyclopropylmethylsulfinyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole
CID 58152684
2-[5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2,4-dimethylphenyl]sulfanylacetonitrile
CID 58152697
1-[2-fluoro-4-methyl-5-[(S)-2,2,2-trifluoroethylsulfinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 88989974
2-(difluoromethyl)-5-[[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine
CID 123707522
1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole
CID 50991082
1-[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]imidazolidine
CID 151810783
1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N-methyl-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]pyrazol-5-amine
CID 86644449
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
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

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-1,2,4-triazole (CID 58152692) is 3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-1,2,4-triazole is Cc1cc(C)c(S(=O)CC(F)(F)C(F)(F)F)cc1-n1cnc(C(F)F)n1.
What is the InChIKey of 3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-1,2,4-triazole?
The InChIKey is YIGCGDXQXDVTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F7N3OS/c1-7-3-8(2)10(26(25)5-13(17,18)14(19,20)21)4-9(7)24-6-22-12(23-24)11(15)16/h3-4,6,11H,5H2,1-2H3.
What are the key properties of 3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-1,2,4-triazole?
3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-1,2,4-triazole has a molecular weight of 403.32 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 58152692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).