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

C13H9ClF7N3OS — CID 51030009

IUPAC1-[2-chloro-4-methyl-5-(2,2,3,3-tetrafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole
SMILESCc1cc(Cl)c(-n2cnc(C(F)(F)F)n2)cc1S(=O)CC(F)(F)C(F)F
InChIInChI=1S/C13H9ClF7N3OS/c1-6-2-7(14)8(24-5-22-11(23-24)13(19,20)21)3-9(6)26(25)4-12(17,18)10(15)16/h2-3,5,10H,4H2,1H3
InChIKeyXFXHGSNDSRPIHZ-UHFFFAOYSA-N
MW423.74 g/mol
LogP4.26
Rot. Bonds5

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

1-[2-chloro-4-methyl-5-(2,2,3,3-tetrafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 51030009) has the molecular formula C13H9ClF7N3OS and a molecular weight of 423.74 g/mol. Its IUPAC name is 1-[2-chloro-4-methyl-5-(2,2,3,3-tetrafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-chloro-4-methyl-5-(2,2,3,3-tetrafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID51030009
Molecular FormulaC13H9ClF7N3OS
Molecular Weight423.74 g/mol
Exact Mass423.00
IUPAC Name1-[2-chloro-4-methyl-5-(2,2,3,3-tetrafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole
SMILESCc1cc(Cl)c(-n2cnc(C(F)(F)F)n2)cc1S(=O)CC(F)(F)C(F)F
InChIInChI=1S/C13H9ClF7N3OS/c1-6-2-7(14)8(24-5-22-11(23-24)13(19,20)21)3-9(6)26(25)4-12(17,18)10(15)16/h2-3,5,10H,4H2,1H3
InChIKeyXFXHGSNDSRPIHZ-UHFFFAOYSA-N
XLogP4.26
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.74
LogP ≤ 54.26
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-tetrafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-[2-chloro-4-methyl-5-(2,2,3,3-tetrafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole (CID 51030009) is 1-[2-chloro-4-methyl-5-(2,2,3,3-tetrafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-[2-chloro-4-methyl-5-(2,2,3,3-tetrafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-[2-chloro-4-methyl-5-(2,2,3,3-tetrafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole is Cc1cc(Cl)c(-n2cnc(C(F)(F)F)n2)cc1S(=O)CC(F)(F)C(F)F.
What is the InChIKey of 1-[2-chloro-4-methyl-5-(2,2,3,3-tetrafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is XFXHGSNDSRPIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF7N3OS/c1-6-2-7(14)8(24-5-22-11(23-24)13(19,20)21)3-9(6)26(25)4-12(17,18)10(15)16/h2-3,5,10H,4H2,1H3.
What are the key properties of 1-[2-chloro-4-methyl-5-(2,2,3,3-tetrafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole?
1-[2-chloro-4-methyl-5-(2,2,3,3-tetrafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 423.74 g/mol, XLogP of 4.26, 5 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-tetrafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 51030009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).