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

C14H12F7N3S — CID 58152679

IUPAC3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfanyl)phenyl]-1,2,4-triazole
SMILESCc1cc(C)c(-n2cnc(C(F)F)n2)cc1SCC(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F7N3S/c1-7-3-8(2)10(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
InChIKeyDTVNFIFUMNOUGX-UHFFFAOYSA-N
MW387.32 g/mol
LogP5.11
Rot. Bonds5

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

3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfanyl)phenyl]-1,2,4-triazole (PubChem CID 58152679) has the molecular formula C14H12F7N3S and a molecular weight of 387.32 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfanyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfanyl)phenyl]-1,2,4-triazole
PubChem CID58152679
Molecular FormulaC14H12F7N3S
Molecular Weight387.32 g/mol
Exact Mass387.06
IUPAC Name3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfanyl)phenyl]-1,2,4-triazole
SMILESCc1cc(C)c(-n2cnc(C(F)F)n2)cc1SCC(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F7N3S/c1-7-3-8(2)10(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
InChIKeyDTVNFIFUMNOUGX-UHFFFAOYSA-N
XLogP5.11
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.32
LogP ≤ 55.11
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

2-[5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2,4-dimethylphenyl]sulfanylacetonitrile
CID 58152697
3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-1,2,4-triazole
CID 58152692
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-(2,2-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-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 51029918
1-[5-(cyclopropylmethylsulfinyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole
CID 58152684
1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(nitrosomethyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole
CID 123790336
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
N-[4-bromo-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-yl]-2,2,2-trifluoroacetamide
CID 86644430
[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]boronic acid
CID 22170959

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfanyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfanyl)phenyl]-1,2,4-triazole (CID 58152679) is 3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfanyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfanyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfanyl)phenyl]-1,2,4-triazole is Cc1cc(C)c(-n2cnc(C(F)F)n2)cc1SCC(F)(F)C(F)(F)F.
What is the InChIKey of 3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfanyl)phenyl]-1,2,4-triazole?
The InChIKey is DTVNFIFUMNOUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F7N3S/c1-7-3-8(2)10(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-pentafluoropropylsulfanyl)phenyl]-1,2,4-triazole?
3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfanyl)phenyl]-1,2,4-triazole has a molecular weight of 387.32 g/mol, XLogP of 5.11, 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-pentafluoropropylsulfanyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 58152679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).