1-[2-fluoro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole

C13H8F9N3OS — CID 51030011

IUPAC1-[2-fluoro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole
SMILESCc1cc(F)c(-n2cnc(C(F)(F)F)n2)cc1S(=O)CC(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F9N3OS/c1-6-2-7(14)8(25-5-23-10(24-25)12(17,18)19)3-9(6)27(26)4-11(15,16)13(20,21)22/h2-3,5H,4H2,1H3
InChIKeyHPKOKUZWTMVQPC-UHFFFAOYSA-N
MW425.28 g/mol
LogP4.04
Rot. Bonds4

About 1-[2-fluoro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole

1-[2-fluoro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 51030011) has the molecular formula C13H8F9N3OS and a molecular weight of 425.28 g/mol. Its IUPAC name is 1-[2-fluoro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-fluoro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID51030011
Molecular FormulaC13H8F9N3OS
Molecular Weight425.28 g/mol
Exact Mass425.02
IUPAC Name1-[2-fluoro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole
SMILESCc1cc(F)c(-n2cnc(C(F)(F)F)n2)cc1S(=O)CC(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F9N3OS/c1-6-2-7(14)8(25-5-23-10(24-25)12(17,18)19)3-9(6)27(26)4-11(15,16)13(20,21)22/h2-3,5H,4H2,1H3
InChIKeyHPKOKUZWTMVQPC-UHFFFAOYSA-N
XLogP4.04
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 54.04
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

1-[2-fluoro-4-methyl-5-[(S)-2,2,2-trifluoroethylsulfinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 88989974
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-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 51029918
2-[2-fluoro-5-(2-fluoroethylsulfinyl)-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine
CID 90160016
1-[2-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 174878393
1-[5-(cyclopropylmethylsulfinyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole
CID 58152684
1-(2,2-difluoropropylsulfinyl)-4-fluoro-2,5-dimethylbenzene
CID 134569643
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
3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-methylquinazolin-4-one
CID 71510619
3-[5-[(S)-2,2-difluoropropylsulfinyl]-2-fluoro-4-methylphenyl]quinazolin-4-one
CID 90305850
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-[2-fluoro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole (CID 51030011) is 1-[2-fluoro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-[2-fluoro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-[2-fluoro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole is Cc1cc(F)c(-n2cnc(C(F)(F)F)n2)cc1S(=O)CC(F)(F)C(F)(F)F.
What is the InChIKey of 1-[2-fluoro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is HPKOKUZWTMVQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F9N3OS/c1-6-2-7(14)8(25-5-23-10(24-25)12(17,18)19)3-9(6)27(26)4-11(15,16)13(20,21)22/h2-3,5H,4H2,1H3.
What are the key properties of 1-[2-fluoro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole?
1-[2-fluoro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 425.28 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 51030011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).