1-[2-chloro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfanyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole

C13H8ClF8N3S — CID 51030010

IUPAC1-[2-chloro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfanyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole
SMILESCc1cc(Cl)c(-n2cnc(C(F)(F)F)n2)cc1SCC(F)(F)C(F)(F)F
InChIInChI=1S/C13H8ClF8N3S/c1-6-2-7(14)8(25-5-23-10(24-25)12(17,18)19)3-9(6)26-4-11(15,16)13(20,21)22/h2-3,5H,4H2,1H3
InChIKeyVUDJSROYMXIFMR-UHFFFAOYSA-N
MW425.73 g/mol
LogP5.54
Rot. Bonds4

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

1-[2-chloro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfanyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 51030010) has the molecular formula C13H8ClF8N3S and a molecular weight of 425.73 g/mol. Its IUPAC name is 1-[2-chloro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfanyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-chloro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfanyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID51030010
Molecular FormulaC13H8ClF8N3S
Molecular Weight425.73 g/mol
Exact Mass425.00
IUPAC Name1-[2-chloro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfanyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole
SMILESCc1cc(Cl)c(-n2cnc(C(F)(F)F)n2)cc1SCC(F)(F)C(F)(F)F
InChIInChI=1S/C13H8ClF8N3S/c1-6-2-7(14)8(25-5-23-10(24-25)12(17,18)19)3-9(6)26-4-11(15,16)13(20,21)22/h2-3,5H,4H2,1H3
InChIKeyVUDJSROYMXIFMR-UHFFFAOYSA-N
XLogP5.54
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.73
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfanyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-[2-chloro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfanyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole (CID 51030010) is 1-[2-chloro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfanyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-[2-chloro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfanyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-[2-chloro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfanyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole is Cc1cc(Cl)c(-n2cnc(C(F)(F)F)n2)cc1SCC(F)(F)C(F)(F)F.
What is the InChIKey of 1-[2-chloro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfanyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is VUDJSROYMXIFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF8N3S/c1-6-2-7(14)8(25-5-23-10(24-25)12(17,18)19)3-9(6)26-4-11(15,16)13(20,21)22/h2-3,5H,4H2,1H3.
What are the key properties of 1-[2-chloro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfanyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole?
1-[2-chloro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfanyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 425.73 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfanyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 51030010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).